Computational investigation of solvent effect on the structure, spectroscopic properties (13C, 1H NMR and IR, UV), NLO properties and HOMO-LUMO analysis of Ru(NHC)2Cl2(=CH-p-C6H5) complex

被引：24

作者：

Ghiasi, Reza ^{[1
]}

Peikari, Ali ^{[2
]}

机构：

[1] Islamic Azad Univ, East Tehran Branch, Dept Chem, Fac Sci, Tehran, Iran

[2] Islamic Azad Univ, Pharmaceut Sci Branch, Young Researchers & Elite Club, Tehran, Iran

来源：

PHYSICS AND CHEMISTRY OF LIQUIDS | 2017年 / 55卷 / 04期

关键词：

Carbene complex; solvent effect; frontier orbitals; vibrational analysis; C-13 and H-1 NMR spectra; METAL-CARBON BONDS; N-HETEROCYCLIC CARBENES; GAUSSIAN-BASIS SETS; MOLECULAR CALCULATIONS; OLEFIN-METATHESIS; HYDRIDE; CATALYSTS; SUBSTITUENT; METHYLIDYNE; PROTONATION;

D O I：

10.1080/00319104.2015.1109995

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：

This paper presents, a theoretical study of the structural, C-13 and H-1 NMR chemical shifts, electronic transitions, vibrational analysis, and first hyperpolarizability for Ru(NHC)(2)Cl-2(=CH-p-C6H5) complex in gas phase and different solvents. The solvent effect on structural parameters, frontier orbital energies, Ru=C-carbene and C-carbene-H stretching frequencies, and chemical shifts of C-carbene, C-NHC and H-carbene of complex was explored based on Polarizable Continuum Model (PCM). The wavenumbers of upsilon(Ru=C-carbene) and upsilon(C-carbene-H) of complex in different solvents were correlated with the Kirkwood-Bauer-Magat equation (KBM). As well as, the polarizability and the first order hyperpolarizability values of the investigated compound were computed in various solvents.

引用

页码：421 / 431

页数：11

共 50 条

[31] Redetermination of the crystal structure of trans-dichloro-syn-bis[meso-ethane-1,2-diylbis(methylphenyl-phosphane)]ruthenium(II), Ru((C6H5)(CH3)P(C2H4)P(CH3)(C6H5))2Cl2
Wartchow, R
Berthold, HJ
ZEITSCHRIFT FUR KRISTALLOGRAPHIE-NEW CRYSTAL STRUCTURES, 1997, 212 (03): : 439 - 440
[32] Synthetic, infrared, 1H and 13C NMR spectral studies on N-(p-substituted phenyl)-p-substituted benzenesulphonamides, p-X′C6H4SO2NH-(p-XC6H4), where X′ or X = H, CH3, C2H5, F, Cl or Br
Gowda, BT
Jayalakshmi, KL
Shetty, M
ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES, 2004, 59 (4-5): : 239 - 249
[33] 13C CP/MAS NMR study of motion and local structure of phenethylammonium ion in [C6H5CH2CH2NH3]2PbX4 (X = Cl, Br, I)
Ueda, T
Shimizu, K
Ohki, H
Okuda, T
ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES, 1998, 53 (12): : 983 - 988
[34] P-C bond cleavage by a heterobimetallic polyhydrido complex, (C5Me5)Ru(μ-H)3Ir(C5Me5).: Structure determination and fluxional behavior of a bridging phosphido complex, (C5Me5)Ru(μ-PPh2)(μ-H)(μ-η1:η2-C6H5)Ir(C5Me5)
Shima, T
Suzuki, H
ORGANOMETALLICS, 2005, 24 (07) : 1703 - 1708
[35] Quantum mechanical study and spectroscopic (FT-IR, FT-Raman, 13C, 1H) study, first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of 2-acetoxybenzoic acid by density functional methods
Bhavani, K.
Renuga, S.
Muthu, S.
Narayanan, K. Sankara
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2015, 136 : 1260 - 1268
[36] Synthesis and Properties of Ferrocenyl Allenylidene Complexes: X-ray Structure of [Ru(C=C=CHFc)(PPh3)2(η5-C5H5)][PF6]•CH2Cl2
Byrne, Lindsay T.
Koutsantonis, George A.
Sanford, Vanessa
Selegue, John P.
Schauer, Phil A.
Iyer, Ramnath S.
ORGANOMETALLICS, 2010, 29 (05) : 1199 - 1209
[37] Preparation, 11B, 13C, 1H, NMR and Vibrational Spectra of Phenylundecahydro-closo-dodecaborate(2-) and Crystal Structure of As(C6H5)4]2[(C6H5)B12H11$R B@
Koch, T.
Preetz, W.
Zeitschrift fuer Naturforschung. B, Journal of Chemical Sciences, 52 (08):
[38] Preparation, 11B, 13C, 1H NMR and vibrational spectra of μ-methylene-bis-hexahydro-closo-hexaborate, [B6H6(CH2)B6H6] 2-, and crystal structure of [As(C6H5)4]2[B6H 6(CH2)B6H6]·1/2(CH3)2CO
Lübbe, W.
Preetz, W.
Zeitschrift fur Naturforschung - Section B Journal of Chemical Sciences, 1996, 51 (04): : 545 - 550
[39] Combined experimental and theoretical studies on the X-ray crystal structure, Fr-IR, 1H NMR, 13C NMR, UV-Vis spectra, NLO behavior and antimicrobial activity of 2-hydroxyacetophenone benzoylhydrazone
Sheikhshoaie, Iran
Ebrahimipour, S. Yousef
Sheikhshoaie, Mandeyeh
Rudbari, Hadi Amiri
Khaleghi, Moj
Bruno, Giuseppe
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2014, 124 : 548 - 555
[40] BISPHENOL-A POLYCARBONATE-POLY(BUTYLENE TEREPHTHALATE) TRANSESTERIFICATION - 2. STRUCTURE ANALYSIS OF THE REACTION PRODUCTS BY IR AND 1H AND 13C NMR.
DEVAUX, J.
GODARD, P.
MERCIER, J.P.
TOUILLAUX, R.
DEREPPE, J.M.
1982, V 20 (N 10): : 1881 - 1894

← 1 2 3 4 5 →