Conformational analysis of dichloromethyl formate by the combined use of infrared and matrix-infrared spectroscopy and ab initio calculations

2003 ◽  
Vol 5 (18) ◽  
pp. 3864-3868
Author(s):  
Martti Dahlqvist ◽  
Matti Hotokka ◽  
Markku Räsänen
Keyword(s):  
Infrared Spectroscopy ◽  
Conformational Analysis ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Combined Use

Millimetre-wave and infrared spectroscopy of Br13 CN: anharmonic force field of cyanogen bromide from spectroscopic data and ab initio calculations

1997 ◽  
Vol 90 (3) ◽  
pp. 495-497
Author(s):  
CLAUDIO ESPOSTI ◽  
FILIPPO TAMASSIA ◽  
CRISTINA PUZZARINI ◽  
RICCARDO TARRONI ◽  
ZDENEK ZELINGER
Keyword(s):  
Infrared Spectroscopy ◽  
Force Field ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Spectroscopic Data ◽  
Cyanogen Bromide ◽  
Millimetre Wave ◽  
Anharmonic Force

scholarly journals On the energy scale involved in the metal to insulator transition of quadruple perovskite EuCu3Fe4O12: infrared spectroscopy and ab-initio calculations

2016 ◽  
Vol 6 (1) ◽  
Author(s):  
B. Brière ◽  
A. Kalinko ◽  
I. Yamada ◽  
P. Roy ◽  
J. B. Brubach ◽  
...  
Keyword(s):  
Infrared Spectroscopy ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Energy Scale ◽  
Insulator Transition ◽  
Metal To Insulator Transition

Structural and conformational analysis of N-chloro-N-ethylethanamine by gas electron diffraction, ab initio calculations and vibrational spectroscopy

1993 ◽  
Vol 291 (1) ◽  
pp. 11-22 ◽  
Author(s):  
Nobuhiko Kuze ◽  
Hiroshi Takeuchi ◽  
Toru Egawa ◽  
Shigehiro Konaka ◽  
Susan Q. Newton ◽  
...  
Keyword(s):  
Electron Diffraction ◽  
Conformational Analysis ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Vibrational Spectroscopy ◽  
Gas Electron Diffraction

Solvent-Induced Frequency Shifts of 5-Hydroxymethylfurfural Deduced via Infrared Spectroscopy and ab Initio Calculations

2014 ◽  
Vol 118 (51) ◽  
pp. 12149-12160 ◽  
Author(s):  
Tyler R. Josephson ◽  
George Tsilomelekis ◽  
Christina Bagia ◽  
Vladimiros Nikolakis ◽  
Dionisios G. Vlachos ◽  
...  
Keyword(s):  
Infrared Spectroscopy ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Frequency Shifts

Gas-phase detection of the FCO2 radical by millimeter wave and high resolution infrared spectroscopy assisted by ab initio calculations

2003 ◽  
Vol 118 (3) ◽  
pp. 1214-1220 ◽  
Author(s):  
Zdeněk Zelinger ◽  
Pascal Dréan ◽  
Adam Walters ◽  
Juan Ramon Avilès Moreno ◽  
Marcel Bogey ◽  
...  
Keyword(s):  
Infrared Spectroscopy ◽  
High Resolution ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Gas Phase ◽  
Millimeter Wave ◽  
Phase Detection

Conformational analysis by combined ab initio and molecular mechanics procedures: ab initio calculations of some ditertiarybutyl-cyclohexanes

1976 ◽  
Vol 17 (39) ◽  
pp. 3497-3498 ◽  
Author(s):  
M. Askari ◽  
D.L. Merrifield ◽  
Lothar Schäfer
Keyword(s):  
Conformational Analysis ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Molecular Mechanics

Conformational analysis from low-frequency vibrational data and ab initio calculations for 3-chloropropene

1989 ◽  
Vol 194 ◽  
pp. 259-278 ◽  
Author(s):  
J.R. Durig ◽  
D.T. Durig ◽  
M.R. Jalilian ◽  
Mengzhang Zhen ◽  
T.S. Little
Keyword(s):  
Conformational Analysis ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Low Frequency

Ab initio calculations on monohalogenophosphanes PH2X (X=F,Cl,Br,I), and experimental detection and characterization of PH2F and PH2Cl by high resolution infrared spectroscopy

1994 ◽  
Vol 101 (7) ◽  
pp. 5585-5595 ◽  
Author(s):  
H. Beckers ◽  
H. Bürger ◽  
R. Kuna ◽  
M. Paplewski ◽  
W. Thiel
Keyword(s):  
Infrared Spectroscopy ◽  
High Resolution ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Experimental Detection
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