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

Kód výsledku v 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>

Nalezeny alternativní kódy

RIV/61989592:15310/16:33161591

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

<a href="/cs/project/GBP208%2F12%2FG016" target="_blank" >GBP208/12/G016: Řízení struktury a funkce biomolekul na molekulové úrovni: souhra teorie a experimentu</a><br>

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2016

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Theoretical Chemistry Accounts

ISSN

1432-881X

e-ISSN

—

Svazek periodika

135

Číslo periodika v rámci svazku

9

Stát vydavatele periodika

DE - Spolková republika Německo

Počet stran výsledku

11

Strana od-do

—

Kód UT WoS článku

000382131200002

EID výsledku v databázi Scopus

2-s2.0-84982307102