Helically Annelated and Cross-Conjugated β-Oligothiophenes:  A Fourier Transform Raman Spectroscopic and Quantum Chemical Density Functional Theory Study

2007 ◽  
Vol 111 (12) ◽  
pp. 4854-4860 ◽  
Author(s):  
Reyes Malavé Osuna ◽  
Rocío Ponce Ortiz ◽  
Víctor Hernández ◽  
Makoto Miyasaka ◽  
Suchada Rajca ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Fourier Transform ◽  
Quantum Chemical ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Raman Spectroscopic ◽  
Fourier Transform Raman

P—N Bond Length Alterations Monitored by Infrared Absorption and Fourier Transform Raman Spectroscopy in Combination with Density Functional Theory Calculations

2003 ◽  
Vol 57 (8) ◽  
pp. 970-976 ◽  
Author(s):  
M. Bolboaca ◽  
T. Stey ◽  
A. Murso ◽  
D. Stalke ◽  
W. Kiefer
Keyword(s):  
Density Functional Theory ◽  
Fourier Transform ◽  
Density Functional ◽  
Structural Parameters ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Fourier Transform Raman Spectroscopy ◽  
Raman And Infrared Spectroscopy ◽  
Fourier Transform Raman

Fourier transform (FT) Raman and infrared spectroscopy in combination with density functional theory calculations have been applied to the vibrational characterization of the dimeric zinc diphenylphosphanyl(trimethylsilyl)amide complex [(Me3Si)2NZnPh2PNSiMe3]2 and the ortho-metallated species [Li( o-C6H4PPh2NSiMe3)]2·Et2O in relation to their parent starting materials diphenylphosphanyl (trimethylsilyl)amine Ph2P–N(H)SiMe3 and iminophosphorane Ph3P=NSiMe3. The spectroscopic changes evidenced in the spectra were correlated with the structural parameters in order to provide insight as to what extent the P–N bond is affected by the coordination to the metal center. The employment of density functional theory (DFT) calculations in addition to these spectroscopic methods offers the possibility of predicting whether the Lewis-basic imido nitrogen atom is involved in coordination not only in the solid state, but also in the gas phase.

Resonance Raman Spectroscopic and Density Functional Theory Study of Benzoin Diethyl Phosphate

2004 ◽  
Vol 108 (18) ◽  
pp. 4047-4058 ◽  
Author(s):  
Wing Sum Chan ◽  
Chensheng Ma ◽  
Wai Ming Kwok ◽  
Peng Zuo ◽  
David Lee Phillips
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Resonance Raman ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Raman Spectroscopic ◽  
Diethyl Phosphate

How Strong Is Hydrogen Bonding in Ionic Liquids? Combined X-ray Crystallographic, Infrared/Raman Spectroscopic, and Density Functional Theory Study

2013 ◽  
Vol 117 (30) ◽  
pp. 9094-9105 ◽  
Author(s):  
Sergey A. Katsyuba ◽  
Mikhail V. Vener ◽  
Elena E. Zvereva ◽  
Zhaofu Fei ◽  
Rosario Scopelliti ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Bonding ◽  
Ionic Liquids ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
X Ray ◽  
Raman Spectroscopic

Resonance Raman spectroscopic and density functional theory study of p-nitroacetophenone (PNAP)

2007 ◽  
Vol 437 (1-3) ◽  
pp. 153-158 ◽  
Author(s):  
Kemei Pei ◽  
Yufang Ma ◽  
Xuming Zheng ◽  
Haiyang Li
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Resonance Raman ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Raman Spectroscopic
Sign in / Sign up

Export Citation Format

Share Document