Calculation of the vibrational spectra of molecules with automated consideration of the structure and properties of molecular fragments

1977 ◽  
Vol 27 (3) ◽  
pp. 1179-1184
Author(s):  
V. A. Dement'ev ◽  
O. B. Zubkova ◽  
A. T. Todorovskii ◽  
L. A. Gribov
Keyword(s):  
Vibrational Spectra ◽  
Structure And Properties ◽  
Molecular Fragments

Bromoselenate(II): Darstellung, Struktur und Eigenschaften von [P(C6H5)4]2SeBr4 und [P(C6H5)4]2Se2Br6 / Bromoselenates(II): Preparation, Structure and Properties of [P(C6H5)4]2SeBr4 and [P(C6H5)4]2Se2Br6

1984 ◽  
Vol 39 (12) ◽  
pp. 1633-1641 ◽  
Author(s):  
Bernt Krebs ◽  
Andreas Schäffer ◽  
Siegfried Pohl
Keyword(s):  
Bond Length ◽  
Vibrational Spectra ◽  
Acetonitrile Solution ◽  
The Novel ◽  
Structure And Properties ◽  
Subsequent Reaction ◽  
Space Group ◽  
X Ray ◽  
Square Planar ◽  
The Mean

The novel anion SeBr42- was prepared by dissociation of SeOBr2 with formation of SeBr2 and subsequent reaction with bromide in acetonitrile solution; it was isolated as the crystalline tetraphenylphosphonium salt. The X-ray structure analysis of [P(C6H 5)4]2SeBr4 (space group P 1̄ , a = 14.190(3), b = 15.125(3), c = 10.383(2) Å , α = 92.69(2), β = 100.89(2), γ = 92.04(2)° Å , V = 2182.2 Å3) shows the structure to contain monomeric SeBr42- anions with a square planar coordination of Se(II). The mean Se -Br bond length in the anion is 2.598 Å .[P(C6H5)4]2Se2Br6 was obtained from the reaction of SeBr4 (which is in equilibrium with SeBr2, Se2Br2, and Br2, in solution) and bromide in acetonitrile. It crystallizes in the space group P 1̄, with a = 1 0 . 9 3 3 ( 4 ) , = 11.154(4), c = 10.344(4) Å , α = 79.26(3), β = 72.63(3), y = 81.35(3)°, γ = 1176.7 Å3 (at -120 °C), and contains a novel type of centrosymmetric Se2Br62- ions with square planar Se-coordination. The mean terminal and bridging Se -Br bond lengths are 2.442 and 2.799 Å , resp. Vibrational spectra are reported and discussed.

Thio-hydroxoanionen des Germaniums: Darstellung, Struktur und Eigenschaften von Na2GeS2(OH)2 · 5 H2O / Thio-hydroxo Anions of Germanium: Preparation, Structure and Properties of Na2GeS2(OH)2 · 5 H2O

1981 ◽  
Vol 36 (11) ◽  
pp. 1400-1406 ◽  
Author(s):  
Bernt Krebs ◽  
Hans-Joachim Wallstab
Keyword(s):  
Hydrogen Bond ◽  
Aqueous Solutions ◽  
Vibrational Spectra ◽  
Sodium Sulfide ◽  
Structure And Properties ◽  
Orthorhombic Space Group ◽  
X Ray ◽  
Hydrogen Bond System ◽  
Bond System ◽  
Stretching Vibrations

Abstract Pure thio-hydroxo-germanates can be prepared from aqueous solutions by reactions of stoichiometric amounts of either sodium sulfide and GeO2, or NaOH and GeS2. The preparation of colourless crystalline Na2GeS2(OH)2 · 5 H2O is reported. The compound is characterized by a single-crystal X-ray structure analysis. It is orthorhombic, space group Pbcn, with a = 10.752(2), b= 13.787(2), c = 14.150(2) Å. The structure contains novel monomeric GeS2(OH)22- anions with Ge-S bond distances of 2.150(1) and 2.145(1) Å and with Ge-O lengths of 1.809(3) and 1.815(3) Å. An extensive S ··· HO-and O -HO-hydrogen bond system connects the anions with the octahedrally coordinated Na+ ions. The vibrational spectra are reported. The symmetric GeS2 andGeO2 stretching vibrations in the anion are observed at 415 and 618 cm-1.

On the structure and properties of polyamides. XIX. Vibrational spectra of N-methylacetamide

1965 ◽  
Vol 30 (7) ◽  
pp. 2196-2214 ◽  
Author(s):  
B. Schneider ◽  
A. Hoření ◽  
H. Pivcová ◽  
J. Honzl
Keyword(s):  
Vibrational Spectra ◽  
Structure And Properties

Structure and Properties of Dyes in Coloration of Textiles: Application of Fragment Approach

2016 ◽  
Vol 703 ◽  
pp. 261-266
Author(s):  
Felix Y. Telegin ◽  
Jian Hua Ran ◽  
Mainul Morshed ◽  
Md. Nahid Pervez ◽  
Li Sun ◽  
...  
Keyword(s):  
Regression Models ◽  
Hydroxyl Groups ◽  
Oh Radical ◽  
Organic Substances ◽  
Structure And Properties ◽  
Linear Regression Models ◽  
Molecular Fragments ◽  
Light Fastness ◽  
Multiple Linear Regression Models

The paper reports the results of QSPR analysis of several problems of coloration of textiles, including light fastness of azo benzothiazole and indigoid dyes, ionization of hydroxyl groups in mordant dyes forming complexes with polyvalent metal ions and rate reactions of organic substances with OH radical during catalytic oxidizing of pollutants. Multiple linear regression models are built with the use of fragment descriptors. The role of different molecular fragments is discussed emphasizing the mechanism of the phenomena and ways of application in coloration technology.

Sign in / Sign up

Export Citation Format

Share Document