A quantum-chemical study of donor-acceptor properties of carboxylic acids and their anions and evaluation of the effect of these properties on geometric and spectroscopic parameters of palladium(II) carboxylates

被引：2

作者：

Monakhov, K. Yu. ^{[1
]}

Stromnova, T. A. ^{[2
]}

机构：

[1] Lomonosov Moscow State Acad Fine Chem Technol, Moscow, Russia

[2] Russian Acad Sci, NS Kurnakov Gen & Inorgan Chem Inst, Moscow 119991, Russia

来源：

RUSSIAN JOURNAL OF GENERAL CHEMISTRY | 2007年 / 77卷 / 11期

关键词：

D O I：

10.1134/S1070363207110096

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Ab initio Hartree-Fock calculations of the geometries and electronic structures of saturated (including halogen-substituted), unsaturated, and aromatic carboxylic acids and their anions were performed. Factors governing the donor-acceptor power of these species were revealed. The effect of donor-acceptor properties of substituent R in the carboxylate group on the geometric and spectroscopic characteristics of carboxylates was demonstrated by the example of homoligand palladium carboxylates Pd-3(mu-OCOR)(6).

引用

页码：1896 / 1903

页数：8

共 9 条

[1] A quantum-chemical study of donor-acceptor properties of carboxylic acids and their anions and evaluation of the effect of these properties on geometric and spectroscopic parameters of palladium(II) carboxylates
K. Yu. Monakhov
T. A. Stromnova
Russian Journal of General Chemistry, 2007, 77 : 1896 - 1903
[2] SOLVENT EFFECT ON THE SPECTROSCOPIC PROPERTIES OF INDOLE - SEMIEMPIRICAL QUANTUM-CHEMICAL STUDY
LIPINSKI, J
CHOJNACKI, H
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 1995, 51 (03) : 381 - 386
[3] QUANTUM-CHEMICAL STUDY OF SPECTROSCOPIC AND ELECTRONIC CHARACTERISTICS OF SILICON-PHOSPHORUS DONOR-ACCEPTOR AND ION-COVALENT BONDS
GUNKO, VM
ZHURNAL NEORGANICHESKOI KHIMII, 1989, 34 (08): : 1940 - 1945
[4] Intrinsic Properties of Two Benzodithiophene-Based Donor-Acceptor Copolymers Used in Organic Solar Cells: A Quantum-Chemical Approach
Kastinen, Tuuva
Niskanen, Mika
Risko, Chad
Cramariuc, Oana
Hukka, Terttu I.
JOURNAL OF PHYSICAL CHEMISTRY A, 2016, 120 (07): : 1051 - 1064
[5] Effect of the Donor-Acceptor Properties of Ligands on the Spectroscopic and Electrochemical Properties of Mixed-Ligand Complexes of Pt(II) and Ir(III) with Cyclometalated 2-Phenylbenzothiazole
Katlenok, E. A.
Smirnov, S. N.
Ivanov, A. Yu.
Makarenko, S. V.
Balashev, K. P.
OPTICS AND SPECTROSCOPY, 2017, 122 (03) : 426 - 434
[6] Impact of Donor-Acceptor Functionalization on the Properties of Linearly π-Conjugated Oligomers: Establishing Quantitative Relationships for the Substituent and Substituent Cooperative Effect Based on Quantum Chemical Calculations
Varkey, Elizabeth C.
Hutter, Juerg
Limacher, Peter A.
Luethi, Hans P.
JOURNAL OF ORGANIC CHEMISTRY, 2013, 78 (24): : 12681 - 12689
[7] MOSSBAUER SPECTROSCOPIC INVESTIGATION OF THE EFFECT OF THE DONOR-ACCEPTOR PROPERTIES OF MATRIX ON THE CHEMICAL CONSEQUENCES OF CO-57 DECAY IN TRIS(DIPYRIDINE)COBALT-III PERCHLORATE
AFANASOV, MI
KULIKOV, LA
BABESHKIN, AM
RADIOCHEMICAL AND RADIOANALYTICAL LETTERS, 1983, 57 (04): : 247 - 254
[8] Quantum-chemical study of the adducts of silicon halides with nitrogen-containing donors:: II.: calculation of a donor-acceptor bond energy.: Complex trans-SiH4•2NH3
Timoshkin, AY
Sevast'yanova, TN
Davydova, EI
Suvorov, AV
Schaefer, HF
RUSSIAN JOURNAL OF GENERAL CHEMISTRY, 2002, 72 (12) : 1911 - 1915
[9] Quantum-Chemical Study of the Adducts of Silicon Halides with Nitrogen-containing Donors: II.1 Calculation of a Donor-Acceptor Bond Energy. Complex trans-SiH4·2NH3
A. Yu. Timoshkin
T. N. Sevast'yanova
E. I. Davydova
A. V. Suvorov
H. F. Schaefer
Russian Journal of General Chemistry, 2002, 72 : 1911 - 1915

← 1 →