Open AccessTheoretical Investigation of Intermolecular Dihydrogen Bonds in C2H2···HM and C2H4···HM (M = Li, Na and K) Complexes: A DFT and ab initio Study
Author(s) -
D. Parimala devi,
Tom Giju,
P. Gopalan,
Abiram Angamuthu
Publication year - 2021
Publication title -
asian journal of chemistry/asian journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.145
H-Index - 34
eISSN - 0975-427X
pISSN - 0970-7077
DOI - 10.14233/ajchem.2021.23252
Subject(s) - natural bond orbital , chemistry , ab initio , intermolecular force , alkali metal , atoms in molecules , computational chemistry , density functional theory , ab initio quantum chemistry methods , bond energy , bond length , molecule , atom (system on chip) , triple bond , crystallography , double bond , organic chemistry , computer science , embedded system
This study aims to investigate the dihydrogen bond formation in ethyne (C2H2) and ethene (C2H4) withalkali metal hydrides (HM; M = Li, Na and K) complexes using density functional theory (DFT) andab initio methods. It mainly focuses on the comparison of the performances of different functionals ofDFT and ab initio method on the intermolecular dihydrogen bonded complexes. The geometricalparameter and energy values agree with the formation of dihydrogen bonds in the complexes. Amongthe ethyne and ethene complexes, the smallest dihydrogen bond distance was formed by C2H2···HKand C2H4···HK, respectively. The C2H2 is found to form better dihydrogen bond (DHB) with alkalimetal hydrides than C2H4. Among all the functionals, M06L was observed to predict shortest H···Hbond distance, while M062X the longest. Natural bond orbital (NBO), quantum theory of atom inmolecules (QTAIM) along with molecular electrostatic potential (MEP) analysis further confirms thedihydrogen bond formation.