Open AccessStructural, Electronic, Molecular Orbital Analysis and Charge Distributions on Nitrate Salt of Guanidine through DFT and TD-DFT Methods
Author(s) -
S. Thangarasu,
V. Siva,
A. Shameem,
A. Murugan,
S. Athimoolam,
S. Asath Bahadur
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.2021.23201
Subject(s) - hyperpolarizability , chemistry , mulliken population analysis , molecular orbital , density functional theory , computational chemistry , charge density , homo/lumo , delocalized electron , guanidine , molecule , polarizability , organic chemistry , physics , quantum mechanics
Guanidinium nitrate, a non-linear optical material has been systematically studied through quantumchemical (density functional theory and Hartree Fock) methods. Studies on Mulliken charge, Frontiermolecular orbitals (FMOs) and hyperpolarizability analyses have been performed. The Mullikenpopulation analyses were carried out for the optimized molecular geometry by HF and B3LYP methodswith 6-311++G(d,p) levels. The molecular orbital parameters of guanidinium nitrate have beencalculated by FMO analysis. Frontier molecular orbital (FMO) analysis indicates the electrondelocalization on the guanidinium nitrate and also its low value of energy gap indicates electrontransfer. Optical property has been investigated by time-dependent density functional theory (TD-DFT)calculation. The second-order hyperpolarizability value of the ion pairs is much greater than urea,which confirms the good NLO nature of guanidinium nitrate.