Repozytorium
Wyszukaj
Kolekcje
Inne
Infrared spectroscopy and ab initio study of hydrogen bonded Cl3CD·N(CH3)3 complex in the gas phase.
Autorzy
Rok wydania
2015
Czasopismo
Spectrochimica Acta Part A-Molecular and Biomolecular Spectroscopy
Numer woluminu
136
Strony
95-99
DOI
10.1016/j.saa.2013.10.055
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
FTIR spectra of the gas phase Cl3CD+TMA mixture have been studied at room temperature in ∼800-4000 cm(-1) frequency domain. The formation of the H-bonded Cl3CD…TMA complex has been detected. Spectroscopic parameters of the band ascribed to the complex were evaluated. MP2 frozen core ab initio calculations have been carried out with the Pople-type 6-311++G(d,p) basis set. The equilibrium geometries and harmonic vibrational frequencies of the complex were obtained using CP-corrected gradient techniques. The ''freq=anharm'' option has been tested for Cl3CD monomer and Cl3CD…TMA complex to examine possible anharmonic effects on the vibrations localized on the proton donor. The effects of Darling-Dennison and Fermi resonances on the frequency of the stretching vibration of the CH proton donor were analyzed.
Słowa kluczowe
FTIR spectroscopy, Gas phase, Chloroform, H-bond, Fermi resonance, Anharmonisity
Adres publiczny
http://dx.doi.org/10.1016/j.saa.2013.10.055
Strona internetowa wydawcy
Podobne publikacje
Blue shifted F3CH···FCD3 and Cl3CH···FCD3 weakly H-bound complexes. Cryospectroscopic and ab initio study.
Rutkowski K. S., Rodziewicz Paweł, Melikova S. M., Herrebout Wouter A., Van der Veken Benjamin J., Koll Aleksander
Anharmonic interactions and infrared bandshape of the hydrogen bond vibration of potassium hydrogen (deuterium) maleate crystals.
Ratajczak Henryk, Barnes Austin J., Baran Jan, Yaremko Anatoly M., Latajka Zdzisław, Dopieralski Przemysław
Cryospectroscopic evidence of trimer formation between halothane and trimethylamine, stabilized by hydrogen and halogen bonds.
Melikova S. M., Rutkowski K. S., Orzechowski Kazimierz, Rospenk Maria