Vibrational spectra of α-bromo and α-chloro derivatives of tris(acetylacetonato)chromium(III)

被引：6

作者：

Dolati, Fatemeh ^{[1
]}

Tayyari, Sayyed Faramarz ^{[1
]}

Vakili, Mohammad ^{[1
]}

Ebrahimi, Ali ^{[2
]}

机构：

[1] Ferdowsi Univ Mashhad, Dept Chem, Mashhad, Iran

[2] Univ Sistan & Baluchestan, Dept Chem, Zahedan, Iran

来源：

JOURNAL OF MOLECULAR STRUCTURE | 2016年 / 1103卷

关键词：

Tris(alpha-bromo-acetylacetonato) chromium(III); Tris(alpha-chloro-acetylacetonato) chromium(III); Vibrational assignment; Density functional theory; NBO; METAL CHELATE COMPOUNDS; INFRARED-SPECTRA; CONFORMATIONAL-ANALYSIS; MOLECULAR-STRUCTURE; ASSIGNMENT; COMPLEXES; SPECTROSCOPY; BANDS;

D O I：

10.1016/j.molstruc.2015.09.012

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：

The molecular structure and vibrational spectra of alpha-chloro and alpha-bromo derivatives of tris(acetylacetonato)chromium(III), Cr(CIAA)(3) and Cr(BrAA)(3), were investigated using the density functional theory (DFT) calculations. The geometrical parameters and harmonic vibrational wavenumbers of the titled compounds were obtained at the B3LYP level, using 6-311 + G(d) and 6-31G** basis sets. The calculated vibrational wavenumbers were compared with the corresponding experimental results and those of tris(acetylacetonato)chromium(III), Cr(AA)(3). The effects of chlorine and bromine substitutions at the alpha-position on the vibrational spectra and geometry of Cr(AA)(3) were studied. The alpha-halo substitution effects were also investigated using the natural bond orbital, NBO, analysis. (C) 2015 Elsevier B.V. All rights reserved.

引用

页码：1 / 8

页数：8

共 50 条

[1] Vibrational spectra of tris(acetylacetonato)chromium(III)
Dolati, Fatemeh
Vakili, Mohammad
Ebrahimi, Ali
Tayyari, Sayyed Faramarz
[J]. JOURNAL OF MOLECULAR STRUCTURE, 2015, 1099 : 340 - 347
[2] Probing the R Lines in Tris(acetylacetonato) Chromium(III) and Tris(3-bromo-acetylacetonato) Chromium(III) by Luminescence and Excitation Line Narrowing Spectroscopy
Riesen, Hans
Dubicki, Lucjan
[J]. JOURNAL OF PHYSICAL CHEMISTRY A, 2008, 112 (41): : 10287 - 10293
[3] Determination of molar refractions and Abraham descriptors for tris(acetylacetonato)chromium(III), tris(acetylacetonato)iron(III) and tris(acetylacetonato)cobalt(III)
Abraham, Michael H.
Acree, William E., Jr.
Fucaloro, Anthony F.
Zanella, Andrew W.
[J]. NEW JOURNAL OF CHEMISTRY, 2017, 41 (23) : 14259 - 14265
[4] KINETICS AND MECHANISMS OF LIGAND-EXCHANGE REACTIONS OF TRIS(ACETYLACETONATO)-CHROMIUM(III), TRIS(ACETYLACETONATO)-COBALT(III), TRIS(ACETYLACETONATO)-RUTHENIUM(III), AND TRIS(ACETYLACETONATO)-RHODIUM(III) IN ACETYLACETONE
KIDO, H
[J]. BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN, 1980, 53 (01) : 82 - 87
[5] AQUEOUS SOLUBILITY OF TRIS(ACETYLACETONATO)CHROMIUM(III)
YAMAMOTO, M
[J]. JOURNAL OF PHYSICAL CHEMISTRY, 1984, 88 (15): : 3356 - 3359
[6] SOLUTION DYNAMICS OF TRIS(ACETYLACETONATO)CHROMIUM(III)
VIGEE, GS
WATKINS, CL
[J]. INORGANIC CHEMISTRY, 1977, 16 (03) : 709 - 711
[7] THERMODYNAMICS OF TRIS(ACETYLACETONATO)COBALT(III) AND TRIS(ACETYLACETONATO)CHROMIUM(III) TRANSFERS FROM WATER INTO DIOXANE
ISAEV, ID
LEONTEV, VM
STUPKO, TV
MIRONOV, VE
[J]. ZHURNAL NEORGANICHESKOI KHIMII, 1985, 30 (09): : 2436 - 2437
[8] PARTIAL PHOTORESOLUTION AND PHOTORACEMIZATION OF TRIS(ACETYLACETONATO)CHROMIUM(III)
STEVENSO.KL
[J]. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1972, : 19 - &
[9] EXCITED STATE ABSORPTION SPECTRUM OF TRIS(ACETYLACETONATO)CHROMIUM(III)
KRAUSE, RA
TRABJERG, I
BALLHAUS.CJ
[J]. ACTA CHEMICA SCANDINAVICA, 1970, 24 (02): : 593 - &
[10] SOLUBILITY OF TRIS(ACETYLACETONATO)CHROMIUM(III) IN AQUEOUS ALCOHOL MIXTURES
YAMAMOTO, M
[J]. BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN, 1985, 58 (05) : 1505 - 1508

← 1 2 3 4 5 →