Quantum computational studies on optimization, donor-acceptor analysis and solvent effect on reactive sites, global descriptors, non-linear optical parameters of Methyl N-Boc-piperidine-3-carboxylate

被引：25

作者：

Vimala, M. ^{[1
]}

Mary, S. Stella ^{[1
]}

Ramalakshmi, R. ^{[1
]}

Muthu, S. ^{[2
]}

Devi, R. Niranjana ^{[3
]}

Irfan, Ahmad ^{[4
]}

机构：

[1] St Peters Inst Higher Educ & Res, Dept Phys, Chennai 600054, Tamil Nadu, India

[2] Arignar Anna Govt Arts Coll, Dept Phys, Cheyyar 604407, Tamil Nadu, India

[3] Fatima Coll, Dept Phys, Madurai 625018, Tamil Nadu, India

[4] King Khalid Univ, Coll Sci, Dept Chem, POB 9004, Abha 61413, Saudi Arabia

来源：

JOURNAL OF MOLECULAR LIQUIDS | 2021年 / 343卷

关键词：

DFT; NBO; Solvent effect; FMO; Molecular docking; CHEMICAL-REACTIVITY; FERMI RESONANCES; LINE-SHAPES; DENSITY; BONDS; DESIGN;

D O I：

10.1016/j.molliq.2021.117608

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Methyl N-Boc-piperidine-3-carboxylate was examined by the computational calculation using the density functional theory. The optimized structure and molecular geometry of MBP3C were calculated. The topological properties such as electron density and the Laplacian of the electron density were calculated in the light of AIM theory. Donor-acceptor interactions were determined using the NBO analysis method. Solvents (water and ethanol) effect was analyzed in MEP, NLO, FMO, Mulliken charges and DOS. The electron density at bonding and antibonding sites was detected using ELF and LOL calculation. NCI analysis reveals the presence of weak Van der Waals interactions, hydrogen bonds and repulsive steric interactions in MBP3C. Molecular docking was done to found the best ligand-protein interactions of MBP3C. (C) 2021 Elsevier B.V. All rights reserved.

引用

页数：15

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