期刊
JOURNAL OF MOLECULAR STRUCTURE
卷 1185, 期 -, 页码 57-68出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.molstruc.2019.02.077
关键词
DFT; Organotin (IV) complex; o-vanillin; 3-nitro-o-phenylenediamine; NLO
资金
- Punjab Engineering College (Deemed to be University)
- Ministry of Human Resource Development (MHRD)
Present work deals with the synthesis of Schiff base and its corresponding diorganotin (IV) complex with general formula Ph2SnL [Where Ph = Phenyl, L = 6,6'-((1Z,1'E)-((4-nitro-1,3-phenylene) bis(azanylylidene)) bis(methanylylidene)) bis(2-methoxyphenol)]. Synthesized Schiff base and organotin(IV) complex have been structurally characterized by various spectroscopic techniques namely FTIR, H-1 and C-13 NMR and UV-Visible. Computational investigation has been done at B3LYP/6-311 + G(d,p) and MPW1PW91/6-311 + G(d,p)/LANL2DZ level to obtain the molecular geometry, thermochemical values and vibrational frequencies for both Schiff base & its complex in the ground state. Potential energy distribution (PED) was also assigned for vibrational frequencies of Schiff base and its complex using VEDA software. Tautomerism of Schiff base was also investigated using DFT method. HOMO-LUMO energy distribution and electron density based parameters were calculated to understand the chemical behaviour of the Schiff base and its complex. A good correlation is obtained between experimental and theoretical results. Nucleophilic and electrophilic sites are investigated through the MEP computation. Intramolecular interactions of Schiff base and its complex have been analyzed using Natural bond order (NBO) analysis. Non-linear optical parameters (NLO) were investigated theoretically to check frequency shifting response of the Schiff base and its complex. Both Schiff base and its diphenyltin (IV) complex show good optical properties which can be further explored for the application in OLED devices. (C) 2019 Elsevier B.V. All rights reserved.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据