Investigation of 9-(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)-3,3-dimethyl-2,3,4,9-tetrahydro-1H-xanthen-1-one: Crystal structure, AIM and NBO analysis

2017 ◽  
Vol 1133 ◽  
pp. 510-518 ◽  
Author(s):  
Mani Udayakumar ◽  
Kothandapani Jagatheeswaran ◽  
Subramaniapillai Selva Ganesan ◽  
Natarajan S. Venkataramanan ◽  
Shankar Madan Kumar ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Nbo Analysis ◽  
Aim And Nbo

On the nature of copper-hydrogen bonding: AIM and NBO analysis of CuH n (1 ≤ n ≤ 6) complexes

2009 ◽  
Vol 110 (3) ◽  
pp. 524-531 ◽  
Author(s):  
Emilbus A. Uribe ◽  
Martha C. Daza ◽  
José L. Villaveces ◽  
Silvia A. Delgado
Keyword(s):  
Hydrogen Bonding ◽  
Nbo Analysis ◽  
Aim And Nbo

Intramolecular hydrogen bonds in the sulfonamide derivatives of oxamide, dithiooxamide, and biuret. FT-IR and DFT study, AIM and NBO analysis

Tetrahedron ◽  
2010 ◽  
Vol 66 (44) ◽  
pp. 8551-8556 ◽  
Author(s):  
B.A. Shainyan ◽  
N.N. Chipanina ◽  
T.N. Aksamentova ◽  
L.P. Oznobikhina ◽  
G.N. Rosentsveig ◽  
...  
Keyword(s):  
Hydrogen Bonds ◽  
Nbo Analysis ◽  
Dft Study ◽  
Intramolecular Hydrogen Bonds ◽  
Ft Ir ◽  
Intramolecular Hydrogen ◽  
Derivatives Of ◽  
Aim And Nbo

Synthesis, characterization, AIM and NBO analysis of HMX/DMI cocrystal explosive

2013 ◽  
Vol 1048 ◽  
pp. 339-348 ◽  
Author(s):  
He Lin ◽  
Shun-Guan Zhu ◽  
Hong-Zhen Li ◽  
Xin-Hua Peng
Keyword(s):  
Nbo Analysis ◽  
Aim And Nbo

GIAO, DFT, AIM and NBO analysis of the NH···O intramolecular hydrogen-bond influence on the 1 J (N,H) coupling constant in push-pull diaminoenones

2010 ◽  
Vol 48 (9) ◽  
pp. 661-670 ◽  
Author(s):  
Andrei V. Afonin ◽  
Igor A. Ushakov ◽  
Alexander V. Vashchenko ◽  
Evgeniy V. Kondrashov ◽  
Alexander Yu. Rulev
Keyword(s):  
Hydrogen Bond ◽  
Intramolecular Hydrogen Bond ◽  
Nbo Analysis ◽  
Coupling Constant ◽  
Intramolecular Hydrogen ◽  
Aim And Nbo

Synthesis, Characterization, Crystal Structure and hybrid DFT Computation of the Chlorooxoarsenate(III), [NMe4]2[As4O2Cl10]·2 CH3CN

2001 ◽  
Vol 56 (3) ◽  
pp. 301-305 ◽  
Author(s):  
Thomas M. Klapötke ◽  
Thomas Schütt
Keyword(s):  
Crystal Structure ◽  
Infrared Spectroscopy ◽  
Normal Modes ◽  
Nbo Analysis ◽  
Crystallographic Data ◽  
Computational Results ◽  
X Ray Diffraction ◽  
Aerobic Conditions ◽  
X Ray ◽  
Raman And Infrared Spectroscopy

Abstract [NMe4]2 [As4O2Cl10] · 2 CH3CN was recovered by the reaction of [NMe4][N3] with AsCl3 in CH3CN under aerobic conditions. This compound was also obtained directly by the reaction of AsCl3, AS2O3 and [NMe4][Cl] in acetonitrile. The structure was determined by X-ray diffraction. [NMe4]2 [As4O2Cl10] · 2 CH3CN crystallizes in theoorthorhombic space group Fmmm with a = 11.4144(8), b = 14.732(1) and c = 19.803(2) Å, with 4 formula units per unit cell. The frequencies obtained by Raman and infrared spectroscopy were assigned to the normal modes of the [As4O2Cl10]2- anion in comparison with computational results. The bonding situation in the [As4O2Cl10]2- anion was elucidated on the basis of an NBO analysis on the crystallographic data.

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