Electron diffraction study of the equilibrium structure of hexamethylenetetramine involving data from quantum chemistry and vibrational spectroscopy

Autor:	N.M. Karasev, Olga E. Grikina, Igor V. Kochikov, Leonid S. Khaikin, D. M. Kovtun
Rok vydání:	2014
Předmět:	Chemistry Gas electron diffraction Thermodynamics Infrared spectroscopy Quantum chemistry chemistry.chemical_compound Crystallography Electron diffraction Intramolecular force Molecular symmetry Molecule Physics::Chemical Physics Physical and Theoretical Chemistry Hexamethylenetetramine
Zdroj:	Russian Journal of Physical Chemistry A. 88:652-656
ISSN:	1531-863X 0036-0244
DOI:	10.1134/s0036024414040116
Popis:	The equilibrium structure of the urotropine molecule is characterized by means of gas electron diffraction (GED) with the involvement of quantum chemistry and vibrational spectroscopy. A structural analysis of the GED data is performed based on the parameters of the intramolecular potential function using of the program complex SYMM/DISP/ELDIFF/LARGE. The quadratic and cubic force constants of the urotropine molecule were obtained earlier on the basis of calculations at the MP2(full)/cc-pVTZ level and assuming molecular symmetry Td. The values of the equilibrium geometric parameters re of the urotropine molecule are found. The experimental structural parameters are in good agreement with those calculated at the MP2(full)/cc-pVTZ level.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::221f616dff59776916d9b057a42b9c44 https://doi.org/10.1134/s0036024414040116 Zobrazit plný text záznamu Full text from SpringerLink