自然键轨道
超极化率
极化率
分子内力
化学
分子间力
轨道能级差
计算化学
基准集
偶极子
密度泛函理论
含时密度泛函理论
分子轨道
离域电子
分子
立体化学
有机化学
作者
Nadia Benhalima,Bendouma Doumi,Oumria Kourat,Fatima Yahia Cherif,Nour El houda Daho,Abdelkader Chouaih,Adlane Sayede
出处
期刊:Journal of computational biophysics and chemistry
[World Scientific]
日期:2023-08-07
卷期号:22 (07): 777-794
标识
DOI:10.1142/s2737416523500400
摘要
DFT calculations of ground-state hydrazine and benzohydrazide derivatives were performed by using hybrid functional B3LYP and CAMB3LYP with 6–31G (d, p) as basis set. The electric dipole moment ([Formula: see text], polarizability ([Formula: see text] and molecular first hyperpolarizability ([Formula: see text] were characterized in these compounds. The HOMO–LUMO energy gaps and the global chemical reactivity descriptors were computed by B3LYP and CAMB3LYP using 6–31G (d,p), while the excitation energies have determined by time dependent DFT (TDDFT). Besides, the stability and charge delocalization were studied by natural bond orbital analysis. Topological analyses such as atom in molecule (AIM), natural bonding orbital (NBO) and molecular electrostatic potential (MEP) have used to compute intermolecular interactions and in particular hydrogen bonds. The obtained first-order hyperpolarizabilities in the range of 1.5 × [Formula: see text] to 30.2 × [Formula: see text] esu revealed that the hydrazine and benzohydrazide derivatives have better NLO properties. The low-energy gap of 3.53 eV generates an intramolecular charge transfer, leading to the enhancement of the NLO activity in these compounds.
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