Gulliver in the Country of Lilliput : An Interplay of Noncovalent Interactions
Noncovalent interactions are the bridge between ideal gas abstraction and the real world. For a long time, they were covered by two terms: van der Waals interactions and hydrogen bonding. Both experimental and quantum chemical studies have contributed to our understanding of the nature of these inte...
Saved in:
Sonstige: | |
---|---|
Year of Publication: | 2021 |
Language: | English |
Physical Description: | 1 electronic resource (216 p.) |
Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
id |
993545856904498 |
---|---|
ctrlnum |
(CKB)5400000000040874 (oapen)https://directory.doabooks.org/handle/20.500.12854/68533 (EXLCZ)995400000000040874 |
collection |
bib_alma |
record_format |
marc |
spelling |
Shenderovich, Ilya edt Gulliver in the Country of Lilliput An Interplay of Noncovalent Interactions Gulliver in the Country of Lilliput Basel, Switzerland MDPI - Multidisciplinary Digital Publishing Institute 2021 1 electronic resource (216 p.) text txt rdacontent computer c rdamedia online resource cr rdacarrier Noncovalent interactions are the bridge between ideal gas abstraction and the real world. For a long time, they were covered by two terms: van der Waals interactions and hydrogen bonding. Both experimental and quantum chemical studies have contributed to our understanding of the nature of these interactions. In the last decade, great progress has been made in identifying, quantifying, and visualizing noncovalent interactions. New types of interactions have been classified—their energetic and spatial properties have been tabulated. In the past, most studies were limited to analyzing the single strongest interaction in the molecular system under consideration, which is responsible for the most important structural properties of the system. Despite this limitation, such an approach often results in satisfactory approximations of experimental data. However, this requires knowledge of the structure of the molecular system and the absence of other competing interactions. The current challenge is to go beyond this limitation. This Special Issue collects ideas on how to study the interplay of noncovalent interactions in complex molecular systems including the effects of cooperation and anti-cooperation, solvation, reaction field, steric hindrance, intermolecular dynamics, and other weak but numerous impacts on molecular conformation, chemical reactivity, and condensed matter structure. English Research & information: general bicssc solvent effect hydrogen bond NMR condensed matter polarizable continuum model reaction field external electric field proton transfer halogen bond phosphine oxide 31P NMR spectroscopy IR spectroscopy non-covalent interactions spectral correlations Reaction mechanism first-principle calculation Bader charge analysis activation energy transition state structure conventional and non-conventional H-bonds empirical Grimme corrections lattice energy of organic salts computation of low-frequency Raman spectra confinement solid-state NMR molecular dynamics interfaces and surfaces substituent effect aromaticity adenine Lewis acid-Lewis base interactions tetrel bond pnicogen bond triel bond electron charge shifts proton dynamics carboxyl group CPMD DFT IINS IR Raman crystal engineering halogen bonding azo dyes QTAIM dispersion ketone-alcohol complexes density functional theory hydrogen bonds molecular recognition vibrational spectroscopy gas phase benchmark pinacolone deuteration heavy drugs histamine receptor hydrogen bonding receptor activation 3-0365-0430-3 3-0365-0431-1 Shenderovich, Ilya oth |
language |
English |
format |
eBook |
author2 |
Shenderovich, Ilya |
author_facet |
Shenderovich, Ilya |
author2_variant |
i s is |
author2_role |
Sonstige |
title |
Gulliver in the Country of Lilliput An Interplay of Noncovalent Interactions |
spellingShingle |
Gulliver in the Country of Lilliput An Interplay of Noncovalent Interactions |
title_sub |
An Interplay of Noncovalent Interactions |
title_full |
Gulliver in the Country of Lilliput An Interplay of Noncovalent Interactions |
title_fullStr |
Gulliver in the Country of Lilliput An Interplay of Noncovalent Interactions |
title_full_unstemmed |
Gulliver in the Country of Lilliput An Interplay of Noncovalent Interactions |
title_auth |
Gulliver in the Country of Lilliput An Interplay of Noncovalent Interactions |
title_alt |
Gulliver in the Country of Lilliput |
title_new |
Gulliver in the Country of Lilliput |
title_sort |
gulliver in the country of lilliput an interplay of noncovalent interactions |
publisher |
MDPI - Multidisciplinary Digital Publishing Institute |
publishDate |
2021 |
physical |
1 electronic resource (216 p.) |
isbn |
3-0365-0430-3 3-0365-0431-1 |
illustrated |
Not Illustrated |
work_keys_str_mv |
AT shenderovichilya gulliverinthecountryoflilliputaninterplayofnoncovalentinteractions AT shenderovichilya gulliverinthecountryoflilliput |
status_str |
n |
ids_txt_mv |
(CKB)5400000000040874 (oapen)https://directory.doabooks.org/handle/20.500.12854/68533 (EXLCZ)995400000000040874 |
carrierType_str_mv |
cr |
is_hierarchy_title |
Gulliver in the Country of Lilliput An Interplay of Noncovalent Interactions |
author2_original_writing_str_mv |
noLinkedField |
_version_ |
1796651990692921344 |
fullrecord |
<?xml version="1.0" encoding="UTF-8"?><collection xmlns="http://www.loc.gov/MARC21/slim"><record><leader>04426nam-a2201021z--4500</leader><controlfield tag="001">993545856904498</controlfield><controlfield tag="005">20231214133558.0</controlfield><controlfield tag="006">m o d </controlfield><controlfield tag="007">cr|mn|---annan</controlfield><controlfield tag="008">202105s2021 xx |||||o ||| 0|eng d</controlfield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(CKB)5400000000040874</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(oapen)https://directory.doabooks.org/handle/20.500.12854/68533</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(EXLCZ)995400000000040874</subfield></datafield><datafield tag="041" ind1="0" ind2=" "><subfield code="a">eng</subfield></datafield><datafield tag="100" ind1="1" ind2=" "><subfield code="a">Shenderovich, Ilya</subfield><subfield code="4">edt</subfield></datafield><datafield tag="245" ind1="1" ind2="0"><subfield code="a">Gulliver in the Country of Lilliput</subfield><subfield code="b">An Interplay of Noncovalent Interactions</subfield></datafield><datafield tag="246" ind1=" " ind2=" "><subfield code="a">Gulliver in the Country of Lilliput </subfield></datafield><datafield tag="260" ind1=" " ind2=" "><subfield code="a">Basel, Switzerland</subfield><subfield code="b">MDPI - Multidisciplinary Digital Publishing Institute</subfield><subfield code="c">2021</subfield></datafield><datafield tag="300" ind1=" " ind2=" "><subfield code="a">1 electronic resource (216 p.)</subfield></datafield><datafield tag="336" ind1=" " ind2=" "><subfield code="a">text</subfield><subfield code="b">txt</subfield><subfield code="2">rdacontent</subfield></datafield><datafield tag="337" ind1=" " ind2=" "><subfield code="a">computer</subfield><subfield code="b">c</subfield><subfield code="2">rdamedia</subfield></datafield><datafield tag="338" ind1=" " ind2=" "><subfield code="a">online resource</subfield><subfield code="b">cr</subfield><subfield code="2">rdacarrier</subfield></datafield><datafield tag="520" ind1=" " ind2=" "><subfield code="a">Noncovalent interactions are the bridge between ideal gas abstraction and the real world. For a long time, they were covered by two terms: van der Waals interactions and hydrogen bonding. Both experimental and quantum chemical studies have contributed to our understanding of the nature of these interactions. In the last decade, great progress has been made in identifying, quantifying, and visualizing noncovalent interactions. New types of interactions have been classified—their energetic and spatial properties have been tabulated. In the past, most studies were limited to analyzing the single strongest interaction in the molecular system under consideration, which is responsible for the most important structural properties of the system. Despite this limitation, such an approach often results in satisfactory approximations of experimental data. However, this requires knowledge of the structure of the molecular system and the absence of other competing interactions. The current challenge is to go beyond this limitation. This Special Issue collects ideas on how to study the interplay of noncovalent interactions in complex molecular systems including the effects of cooperation and anti-cooperation, solvation, reaction field, steric hindrance, intermolecular dynamics, and other weak but numerous impacts on molecular conformation, chemical reactivity, and condensed matter structure.</subfield></datafield><datafield tag="546" ind1=" " ind2=" "><subfield code="a">English</subfield></datafield><datafield tag="650" ind1=" " ind2="7"><subfield code="a">Research & information: general</subfield><subfield code="2">bicssc</subfield></datafield><datafield tag="653" ind1=" " ind2=" "><subfield code="a">solvent effect</subfield></datafield><datafield tag="653" ind1=" " ind2=" "><subfield code="a">hydrogen bond</subfield></datafield><datafield tag="653" ind1=" " ind2=" "><subfield code="a">NMR</subfield></datafield><datafield tag="653" ind1=" " ind2=" "><subfield code="a">condensed matter</subfield></datafield><datafield tag="653" ind1=" " ind2=" "><subfield code="a">polarizable continuum model</subfield></datafield><datafield tag="653" ind1=" " ind2=" "><subfield code="a">reaction field</subfield></datafield><datafield tag="653" ind1=" " ind2=" "><subfield code="a">external electric field</subfield></datafield><datafield tag="653" ind1=" " ind2=" "><subfield code="a">proton transfer</subfield></datafield><datafield tag="653" ind1=" " ind2=" "><subfield code="a">halogen bond</subfield></datafield><datafield tag="653" ind1=" " ind2=" "><subfield code="a">phosphine oxide</subfield></datafield><datafield tag="653" ind1=" " ind2=" "><subfield code="a">31P NMR spectroscopy</subfield></datafield><datafield tag="653" ind1=" " ind2=" "><subfield code="a">IR spectroscopy</subfield></datafield><datafield tag="653" ind1=" " ind2=" "><subfield code="a">non-covalent interactions</subfield></datafield><datafield tag="653" ind1=" " ind2=" "><subfield code="a">spectral correlations</subfield></datafield><datafield tag="653" ind1=" " ind2=" "><subfield code="a">Reaction mechanism</subfield></datafield><datafield tag="653" ind1=" " ind2=" "><subfield code="a">first-principle calculation</subfield></datafield><datafield tag="653" ind1=" " ind2=" "><subfield code="a">Bader charge analysis</subfield></datafield><datafield tag="653" ind1=" " ind2=" "><subfield code="a">activation energy</subfield></datafield><datafield tag="653" ind1=" " ind2=" "><subfield code="a">transition state structure</subfield></datafield><datafield tag="653" ind1=" " ind2=" "><subfield code="a">conventional and non-conventional H-bonds</subfield></datafield><datafield tag="653" ind1=" " ind2=" "><subfield code="a">empirical Grimme corrections</subfield></datafield><datafield tag="653" ind1=" " ind2=" "><subfield code="a">lattice energy of organic salts</subfield></datafield><datafield tag="653" ind1=" " ind2=" "><subfield code="a">computation of low-frequency Raman spectra</subfield></datafield><datafield tag="653" ind1=" " ind2=" "><subfield code="a">confinement</subfield></datafield><datafield tag="653" ind1=" " ind2=" "><subfield code="a">solid-state NMR</subfield></datafield><datafield tag="653" ind1=" " ind2=" "><subfield code="a">molecular dynamics</subfield></datafield><datafield tag="653" ind1=" " ind2=" "><subfield code="a">interfaces and surfaces</subfield></datafield><datafield tag="653" ind1=" " ind2=" "><subfield code="a">substituent effect</subfield></datafield><datafield tag="653" ind1=" " ind2=" "><subfield code="a">aromaticity</subfield></datafield><datafield tag="653" ind1=" " ind2=" "><subfield code="a">adenine</subfield></datafield><datafield tag="653" ind1=" " ind2=" "><subfield code="a">Lewis acid-Lewis base interactions</subfield></datafield><datafield tag="653" ind1=" " ind2=" "><subfield code="a">tetrel bond</subfield></datafield><datafield tag="653" ind1=" " ind2=" "><subfield code="a">pnicogen bond</subfield></datafield><datafield tag="653" ind1=" " ind2=" "><subfield code="a">triel bond</subfield></datafield><datafield tag="653" ind1=" " ind2=" "><subfield code="a">electron charge shifts</subfield></datafield><datafield tag="653" ind1=" " ind2=" "><subfield code="a">proton dynamics</subfield></datafield><datafield tag="653" ind1=" " ind2=" "><subfield code="a">carboxyl group</subfield></datafield><datafield tag="653" ind1=" " ind2=" "><subfield code="a">CPMD</subfield></datafield><datafield tag="653" ind1=" " ind2=" "><subfield code="a">DFT</subfield></datafield><datafield tag="653" ind1=" " ind2=" "><subfield code="a">IINS</subfield></datafield><datafield tag="653" ind1=" " ind2=" "><subfield code="a">IR</subfield></datafield><datafield tag="653" ind1=" " ind2=" "><subfield code="a">Raman</subfield></datafield><datafield tag="653" ind1=" " ind2=" "><subfield code="a">crystal engineering</subfield></datafield><datafield tag="653" ind1=" " ind2=" "><subfield code="a">halogen bonding</subfield></datafield><datafield tag="653" ind1=" " ind2=" "><subfield code="a">azo dyes</subfield></datafield><datafield tag="653" ind1=" " ind2=" "><subfield code="a">QTAIM</subfield></datafield><datafield tag="653" ind1=" " ind2=" "><subfield code="a">dispersion</subfield></datafield><datafield tag="653" ind1=" " ind2=" "><subfield code="a">ketone-alcohol complexes</subfield></datafield><datafield tag="653" ind1=" " ind2=" "><subfield code="a">density functional theory</subfield></datafield><datafield tag="653" ind1=" " ind2=" "><subfield code="a">hydrogen bonds</subfield></datafield><datafield tag="653" ind1=" " ind2=" "><subfield code="a">molecular recognition</subfield></datafield><datafield tag="653" ind1=" " ind2=" "><subfield code="a">vibrational spectroscopy</subfield></datafield><datafield tag="653" ind1=" " ind2=" "><subfield code="a">gas phase</subfield></datafield><datafield tag="653" ind1=" " ind2=" "><subfield code="a">benchmark</subfield></datafield><datafield tag="653" ind1=" " ind2=" "><subfield code="a">pinacolone</subfield></datafield><datafield tag="653" ind1=" " ind2=" "><subfield code="a">deuteration</subfield></datafield><datafield tag="653" ind1=" " ind2=" "><subfield code="a">heavy drugs</subfield></datafield><datafield tag="653" ind1=" " ind2=" "><subfield code="a">histamine receptor</subfield></datafield><datafield tag="653" ind1=" " ind2=" "><subfield code="a">hydrogen bonding</subfield></datafield><datafield tag="653" ind1=" " ind2=" "><subfield code="a">receptor activation</subfield></datafield><datafield tag="776" ind1=" " ind2=" "><subfield code="z">3-0365-0430-3</subfield></datafield><datafield tag="776" ind1=" " ind2=" "><subfield code="z">3-0365-0431-1</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Shenderovich, Ilya</subfield><subfield code="4">oth</subfield></datafield><datafield tag="906" ind1=" " ind2=" "><subfield code="a">BOOK</subfield></datafield><datafield tag="ADM" ind1=" " ind2=" "><subfield code="b">2023-12-15 05:58:19 Europe/Vienna</subfield><subfield code="f">system</subfield><subfield code="c">marc21</subfield><subfield code="a">2022-04-04 09:22:53 Europe/Vienna</subfield><subfield code="g">false</subfield></datafield><datafield tag="AVE" ind1=" " ind2=" "><subfield code="i">DOAB Directory of Open Access Books</subfield><subfield code="P">DOAB Directory of Open Access Books</subfield><subfield code="x">https://eu02.alma.exlibrisgroup.com/view/uresolver/43ACC_OEAW/openurl?u.ignore_date_coverage=true&portfolio_pid=5338069590004498&Force_direct=true</subfield><subfield code="Z">5338069590004498</subfield><subfield code="b">Available</subfield><subfield code="8">5338069590004498</subfield></datafield></record></collection> |