Substituent effects in cooperativity of chalcogen bonds

Autor:	Nafiseh Mohammadirad, Mehdi D. Esrafili
Rok vydání:	2015
Předmět:	Atoms in molecules Biophysics Substituent Ab initio Cooperativity Interaction energy Condensed Matter Physics Bond length Crystallography chemistry.chemical_compound chemistry Computational chemistry Molecule Physical and Theoretical Chemistry Molecular Biology Natural bond orbital
Zdroj:	Molecular Physics. 113:3282-3290
ISSN:	1362-3028 0026-8976
DOI:	10.1080/00268976.2015.1017543
Popis:	In the present work, substituent effects on cooperativity of S···N chalcogen bonds are studied in XHS···NCHS···4-Z–Py (X = F, Cl; Z = H, F, OH, CH3, NH2, NO2, and CN; and Py = pyridine) complexes using ab initio calculations. An increased attraction or a positive cooperativity is observed on introduction of a third molecule to the XHS···NCHS and NCHS···4-Z–Py binary systems. The shortening of each chalcogen bond distance in the ternary systems is dependent on the substituent Z and is increased in the order Z = NH2 > OH > CH3 > H > F > CN > NO2. The electronic aspects of the complexes are analysed using molecular electrostatic potential, and the parameters derived from the atoms in molecules and natural bond orbital methodologies. According to interaction energy decomposition analysis, the electrostatic energies are important in the interaction energy of S···N bonds and may be regarded as being responsible for the stability of these complexes.
Databáze:	OpenAIRE
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