Ontology highlight
ABSTRACT:
SUBMITTER: Ejuh GW
PROVIDER: S-EPMC7603795 | biostudies-literature | 2020
REPOSITORIES: biostudies-literature
Ejuh G W GW Ndjaka J M B JMB Tchangnwa Nya F F Ndukum P L PL Fonkem C C Tadjouteu Assatse Y Y Yossa Kamsi R A RA
Optical and quantum electronics 20201101 11
RHF and DFT (wB97XD and B3LYP) methods with the 6-31++G** basis set have been used to study structural, optoelectronic and thermodynamic properties of Theophylline and Theobromine. Dipole moment, average polarizability, anisotropy, first-order molecular hyperpolarizability, second-order molecular polarizability, HOMO and LOMO energy gap, molar refractivity, chemical hardness, chemical softness, electronic chemical potential, electronegativity, electrophilicity index, dielectric constant, electri ...[more]