Density functional theory study of electronic absorption spectra and intermolecular interactions of porphyrin-borate complexes

被引：7

作者：

Wang, Lan-Fen ^{[1
]}

Meng, Xian-Wei ^{[1
]}

Tang, Fang-Qiong ^{[1
]}

机构：

[1] Chinese Acad Sci, Lab Controllable Preparat & Applicat Nanomat, Tech Inst Phys & Chem, Beijing 100190, Peoples R China

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2010年 / 956卷 / 1-3期

基金：

中国国家自然科学基金;

关键词：

TMPyP; Borates; DFT; Electronic absorption spectra; Intermolecular interactions; CATIONIC PORPHYRINS; NANOPARTICLES; AGGREGATION; ENERGIES; DIMERS;

D O I：

10.1016/j.theochem.2010.06.017

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：

Electronic absorption spectra and intermolecular interactions of complexes formed between meso-tetrakis (1-methylpyridinium-4-yl) porphine (TMPyP) and borates (tetraphenylborate (TPB) anion or fluorinated derivatives of TPB (TFPB, TFMPB)), namely TMPyP-TPB, TMPyP-TFPB and TMPyP-TFMPB, are investigated by density functional theory (DFT) and time-dependent DFT (TDDFT). It is revealed that the frontier molecular orbitals and electronic transitions for TMPyP have varied when TMPyP is incorporated with borates. TDDFT calculated Q (0, 0) and B (0, 0) bands of TMPyP exhibit a large bathochromic shift when TMPyP turns from its monomeric to complexed forms, and the obtained absorption maxima are in good agreement with the experimental data. The extension of C-alpha-C-m bonds for TMPyP in complexes leads to the weakened asymmetric C-alpha-C-m stretching vibration, and then moves Q(x) (0, 1) transition to longer wavelengths. The flattening of TMPyP in complexes is suggested to be the main structural origin of the red-shift event. The calculated interaction energies between TMPyP and borates are in the range of 9.13-18.82 kcal/mol with intensity sequence of TMPyP-TPB > TMPyP-TFPB >> TMPyP-TFMPB. The C-H center dot center dot center dot pi static attraction is proposed to be mainly responsible for the stability of the complexes. (C) 2010 Elsevier B.V. All rights reserved.

引用

页码：26 / 32

页数：7

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