Reactions of Laser-Ablated Boron Atoms with Ethylene and Ethane. Infrared Spectra and DFT Calculations for Several Novel BC2Hx(x= 1, 2, 3, 4, 5) Molecules

1998 ◽  
Vol 102 (19) ◽  
pp. 3259-3267 ◽  
Author(s):  
Lester Andrews ◽  
Dominick V. Lanzisera ◽  
Parviz Hassanzadeh ◽  
Yacine Hannachi
Keyword(s):  
Dft Calculations ◽  
Infrared Spectra

Gas phase infrared spectra and corresponding DFT calculations of , -diphenylpolyenes

2010 ◽  
Vol 259 (1) ◽  
pp. 11-15 ◽  
Author(s):  
Lars Biemann ◽  
Michaela Braun ◽  
Karl Kleinermanns
Keyword(s):  
Dft Calculations ◽  
Gas Phase ◽  
Infrared Spectra

scholarly journals The infrared spectra of protic ionic liquids: performances of different computational models to predict hydrogen bonds and conformer evolution

2020 ◽  
Vol 22 (14) ◽  
pp. 7497-7506 ◽  
Author(s):  
O. Palumbo ◽  
A. Cimini ◽  
F. Trequattrini ◽  
J.-B. Brubach ◽  
P. Roy ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Ionic Liquids ◽  
Hydrogen Bonds ◽  
Dft Calculations ◽  
Infrared Spectra ◽  
Computational Models ◽  
Far Infrared ◽  
Protic Ionic Liquids ◽  
Far Infrared Spectra

DFT calculations with the ωB97-D functional reproduce hydrogen bonding features of the far-infrared spectra of diethylmethylammonium methanesulfonate and diethylmethylammonium trifluoromethanesulfonate.

Cyclic Pb(SO2), Pb(SO2)2 and Pb2(SO2) molecules: Matrix infrared spectra and DFT calculations

2013 ◽  
Vol 574 ◽  
pp. 18-23 ◽  
Author(s):  
Lijie Tong ◽  
Qiang Wang ◽  
Xing Liu ◽  
Xuefeng Wang
Keyword(s):  
Dft Calculations ◽  
Infrared Spectra
Sign in / Sign up

Export Citation Format

Share Document