Ab initio and DFT studies of the interaction between carbonyl and thiocarbonyl groups: the role of S center dot center dot center dot O chalcogen bonds
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F16%3A00463901" target="_blank" >RIV/61388963:_____/16:00463901 - isvavai.cz</a>
Alternative codes found
RIV/61989592:15310/16:33161591
Result on the web
<a href="http://link.springer.com/article/10.1007%2Fs00214-016-1972-z" target="_blank" >http://link.springer.com/article/10.1007%2Fs00214-016-1972-z</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1007/s00214-016-1972-z" target="_blank" >10.1007/s00214-016-1972-z</a>
Alternative languages
Result language
angličtina
Original language name
Ab initio and DFT studies of the interaction between carbonyl and thiocarbonyl groups: the role of S center dot center dot center dot O chalcogen bonds
Original language description
The chalcogen bonds formed between carbonyl bases (H2C= O and CH3- and Cl-derivatives) and carbon disulfide have been studied by density functional BLYP-D3 and ab initio CCSD(T) methods. The CCSD(T)/CBS calculated interaction energies between these molecules are moderate, ranging from -1.45 to -2.29 kcal mol(-1). The charge transfer occurs from the carbonyl base to CS2 and is small. According to the AIM analysis, the molecules are bonded by S center dot center dot center dot O chalcogen bonds. In addition, weak van der Waals S center dot center dot center dot Cl and S center dot center dot center dot H interactions stabilize most of the systems. The same results can be extracted from the NBO calculations which reveal the nature of the interacting bonding and antibonding orbitals. For some of the carbonyl derivatives, other stable structures characterized by S center dot center dot center dot Cl bonds or CH center dot center dot center dot C hydrogen bonds are also predicted. A SAPT decomposition of the interaction energies allows to conclude that the electrostatic energy is the predominant component in the stronger complexes and that the dispersion energy becomes more important in the weaker van der Waals complexes.
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Result continuities
Project
<a href="/en/project/GBP208%2F12%2FG016" target="_blank" >GBP208/12/G016: Controlling structure and function of biomolecules at the molecular scale: theory meets experiment</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2016
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Theoretical Chemistry Accounts
ISSN
1432-881X
e-ISSN
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Volume of the periodical
135
Issue of the periodical within the volume
9
Country of publishing house
DE - GERMANY
Number of pages
11
Pages from-to
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UT code for WoS article
000382131200002
EID of the result in the Scopus database
2-s2.0-84982307102