Acetylene-insertion reactions into Pt(II)-H and Pt(II)-SiH 3 bonds. An ab initio MO study and analysis based on the vibronic coupling model

1999 ◽  
Vol 102 (1-6) ◽  
pp. 377-384 ◽  
Author(s):  
Manabu Sugimoto ◽  
Ichiro Yamasaki ◽  
Nobuteru Mizoe ◽  
Masaharu Anzai ◽  
Shigeyoshi Sakaki
Keyword(s):  
Ab Initio ◽  
Coupling Model ◽  
Vibronic Coupling ◽  
Insertion Reactions ◽  
Ab Initio Mo

Vibronic bandshape of the absorption spectra of dibenzoylmethanatoboron difluoride derivatives: analysis based on ab initio calculations

2015 ◽  
Vol 17 (26) ◽  
pp. 16997-17006 ◽  
Author(s):  
Pavel S. Rukin ◽  
Alexandra Ya. Freidzon ◽  
Andrei V. Scherbinin ◽  
Vyacheslav A. Sazhnikov ◽  
Alexander A. Bagaturyants ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Absorption Spectra ◽  
Coupling Model ◽  
Vibronic Coupling ◽  
Time Dependent ◽  
Dibenzoylmethanatoboron Difluoride

The nature of absorption bandshapes of dibenzoylmethanatoboron difluoride (DBMBF2) derivatives is investigated using TDDFT and time-dependent linear vibronic coupling model.

Insertion Reactions into Palladium–Carbon Bonds of Complexes Containing Terdentate Nitrogen Ligands; Experimental and Ab initio MO Studies

1998 ◽  
Vol 1998 (8) ◽  
pp. 1129-1143 ◽  
Author(s):  
Johannes H. Groen ◽  
Annemieke de Zwart ◽  
Mark J. M. Vlaar ◽  
Jan M. Ernsting ◽  
Piet W. N. M. van Leeuwen ◽  
...  
Keyword(s):  
Ab Initio ◽  
Insertion Reactions ◽  
Nitrogen Ligands ◽  
Carbon Bonds ◽  
Ab Initio Mo

An ab initio MO study of conformation structure of nicotinamide and its derivatives

1983 ◽  
Vol 48 (7) ◽  
pp. 1842-1853 ◽  
Author(s):  
Stanislav Böhm ◽  
Josef Kuthan
Keyword(s):  
Ab Initio ◽  
Wave Functions ◽  
Semiempirical Calculations ◽  
Rigid Rotor ◽  
Qualitative Similarity ◽  
Ab Initio Mo ◽  
Experimental Findings

Conformation of nicotinamide (I), 3-carbamoylpyridinium (IIa), 1-methyl-3-carbamoylpyridinium (IIb), and 1-methyl-1,4-dihydronicotinamide (IIIa) has been studied in the rigid rotor approximation on the basis of non-empirical STO-3G wave functions. The rotation barriers decrease in the order: IIIa > I ~ IIb > IIa. When confronted with semiempirical calculations, the conformation curves of molecular energy show a better qualitative similarity to the EHT than to NDDO and particularly to CNDO/2 curves. Relation of the calculated characteristics to experimental findings is discussed.

An alternative model of the vibronic coupling in octahedral complexes

1988 ◽  
Vol 53 (6) ◽  
pp. 1134-1140
Author(s):  
Martin Breza ◽  
Peter Pelikán
Keyword(s):  
Linear Regression ◽  
Alternative Model ◽  
Potential Surface ◽  
Analytical Formula ◽  
Coupling Model ◽  
Regression Method ◽  
Vibronic Coupling ◽  
Linear Regression Method ◽  
Active Systems ◽  
Jahn Teller

It is suggested that for some transition metal hexahalo complexes, the Eg-(a1g + eg) vibronic coupling model is better suited than the classical T2g-(a1g + eg) model. For the former, alternative model, the potential constants in the analytical formula are evaluated from the numerical map of the adiabatic potential surface by using the linear regression method. The numerical values for 29 hexahalo complexes of the 1st row transition metals are obtained by the CNDO/2 method. Some interesting trends of parameters of such Jahn-Teller-active systems are disclosed.

scholarly journals Structural Parameters and Internal Rotational Barriers of tert-Butylammonium Ion: AM1 and ab initio Calculations

1992 ◽  
Vol 47 (12) ◽  
pp. 1255-1256
Author(s):  
Hiroyuki Ishida ◽  
Yoshihiro Kubozono ◽  
Setsuo Kashino ◽  
Ryuichi Ikeda
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Internal Rotation ◽  
Barrier Height ◽  
Structural Parameters ◽  
Mo Calculations ◽  
Ab Initio Mo Calculations ◽  
Rotational Barriers ◽  
Ab Initio Mo ◽  
Internal Rotational Barriers

Semiempirical and ab initio MO calculations were performed to estimate the structural parameters of tert-butylammonium ion and its potential energies for the internal rotation of the CH3 and NH3+ groups. The barrier height for the rotation of NH3+ was found to be lower than for that of CH3 , corresponding to the C - N bond being longer than the C - C bond.

Sign in / Sign up

Export Citation Format

Share Document