Predictive calculation of structural, nonlinear optical, electronic and thermodynamic properties of andirobin molecule from ab initio and DFT methods

被引：9

作者：

Abe, M. T. Ottou ^{[1
,2
]}

Nzia, C. L. ^{[2
]}

Sidjui, L. Sidjui ^{[1
]}

Kamsi, R. A. Yossa ^{[2
]}

Mveme, C. D. D. ^{[5
]}

Assatse, Y. Tadjouteu ^{[2
]}

Ndjaka, J. M. B. ^{[2
]}

Ejuh, G. W. ^{[3
,4
]}

机构：

[1] Inst Med Res & Med Plants Studies, Lab Pharmaceut Technol, POB 13033, Yaounde, Cameroon

[2] Univ Yaounde I, Dept Phys, Fac Sci, POB 812, Yaounde, Cameroon

[3] Univ Dschang, IUT Bandjoun, Dept Gen & Sci Studies, POB 134, Bandjoun, Cameroon

[4] Univ Bamenda, Natl Higher Polytech Inst, Dept Elect & Elect Engn, POB 39, Bambili, Cameroon

[5] Univ Maroua, Dept Phys, Mat Sci Lab, Fac Sci, POB 814, Maroua, Cameroon

来源：

SN APPLIED SCIENCES | 2021年 / 3卷 / 09期

关键词：

Andirobin; RHF; DFT; Electronics; Nonlinear optics; Thermodynamics; VIBRATIONAL-SPECTRA; FT-RAMAN; SPECTROSCOPIES; LIMONOIDS; NMR; IR;

D O I：

10.1007/s42452-021-04749-4

中图分类号：

O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];

学科分类号：

07 ; 0710 ; 09 ;

摘要：

The structural, nonlinear optical, electronic and thermodynamic properties of andirobin molecule were carried out by density functional theory at the B3LYP, WB97XD level and at the Restricted Ha rtree-Fock level by employing 6-311G(d,p) basis set. The obtained values of bond lengths, bond angles, H-1 NMR and C-13 NMR are in good agreement with experimental values. The dipole moment and first static hyperpolarizability show that andirobin can be applied in nonlinear optical devices. HOMO-LUMO energy gap values were found to be greater than 4 eV and lead us to the conclusion that this molecule can be used as insulator in many electronic devices. The thermal energy (E), molar heat capacity at constant volume (C-v) and entropy (S) were also calculated.

引用

页数：17

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