Inverse Halogen Bonds Interactions Involving Br Atom in the Electronic Deficiency Systems of CH3⊕··· Br—Y (Y=H, CCH, CN, NC)

Autor:	Zuo Guofang, Ling-Ling Lv, Yuan-Cheng Zhu, Yan-Zhi Liu, Li Zhifeng, Tang Hui'an, Kun Yuan
Rok vydání:	2011
Předmět:	chemistry.chemical_compound Crystallography Halogen bond Stereochemistry Chemistry Covalent bond Chemical shift Atom Halogen Electron donor Physical and Theoretical Chemistry Basis set Natural bond orbital
Zdroj:	Chinese Journal of Chemical Physics. 24:284-294
ISSN:	2327-2244 1674-0068
DOI:	10.1088/1674-0068/24/03/284-294
Popis:	Inverse halogen bonds interactions involving Br in the electronic deficiency systems of CH3⊕ ··· Br—Y (Y=H, CCH, CN, NC) have been investigated by B3LYP/6-311++G(d, p) and MP2/6-311++G(d, p) methods. The calculated interaction energies with basis set super-position error correction of the four IXBs complexes are 218.87, 219.48, 159.18, and 143.05 kJ/mol (MP2/6-311++G(d, p)), respectively. The relative stabilities of the four complexes increased in the order: CH3⊕ ··· BrCN
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::9ca6769e487d218c60630f229634bd37 https://doi.org/10.1088/1674-0068/24/03/284-294 Zobrazit plný text záznamu