An Ab Initio Study and NBO Analysis of the Stability and Conformational Properties of Hexakis(trimethylelementhyl)benzene (Element = C, Si, Ge, and Sn)

2006 ◽  
Vol 181 (10) ◽  
pp. 2419-2434 ◽  
Author(s):  
Davood Nori-Shargh ◽  
Daryoush Tahmassebi ◽  
Mahboobeh Poukalhor ◽  
Mostafa Mohammadpour Amini ◽  
Saeed Jameh-Bozorghi ◽  
...  
Keyword(s):  
Ab Initio ◽  
Nbo Analysis ◽  
Ab Initio Study ◽  
Conformational Properties ◽  
The Stability

Ab initio study and NBO analysis of configurational and conformational properties of cyclododeca-1,2,7,8-tetraene

2007 ◽  
Vol 808 (1-3) ◽  
pp. 135-144 ◽  
Author(s):  
Davood Nori-Shargh ◽  
Fatemeh-Rozita Ghanizadeh ◽  
Maryam Malek Hosseini ◽  
Farzad Deyhimi
Keyword(s):  
Ab Initio ◽  
Nbo Analysis ◽  
Ab Initio Study ◽  
Conformational Properties

scholarly journals Ab Initio Study of Geminal Steric Hindrance Effects on the Stability of Conformations of Cyclohexane Derivatives

2005 ◽  
Vol 2005 (8) ◽  
pp. 508-515 ◽  
Author(s):  
Davood Nori-Shargh ◽  
Mostafa Mohamadpour Amini ◽  
Maryam Jafari ◽  
Farzad Deyhimi ◽  
Saeed Jameh-Bozorghi
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Energy Barrier ◽  
Density Functional ◽  
Energy Difference ◽  
Ab Initio Study ◽  
Functional Theory ◽  
Conformational Properties ◽  
The Stability ◽  
Twist Boat

Ab initio and density functional theory methods (HF/3-21G*//HF/3-21G*, MP2/3-21G*//HF/3-21G*, B3LYP/3-21G*//HF/3-21G*, B3LYP/LANL2DZ*//HF/LANL2DZ*, MP2/LANL2DZ*//HF/LANL2DZ* and HF/LANL2DZ*//HF/LANL2DZ*) used to investigate the conformational properties of cyclohexane, 1,1-dimethylcyclohexane, 1,1-di-tert-butylcyclohexane, 1,1-bis(trimethylsilanyl)cyclohexane, 1,1-bis(trimethylgermanyl)cyclohexane and 1,1-bis(trimethylstannyl)cyclohex ane showed that the energy difference between the chair and twist-boat conformations and also the ring flipping energy barrier decreases from cyclohexane, 1,1-dimethylcyclohexane to 1,1-di-tert-butylcyclohexane, and increases from 1,1-bis(trimethylsilanyl)cyclohexane, 1,1-bis(trimethylgermanyl)cyclohexane to 1,1-bis(trimethylstannyl)cyclohexane.

Ab Initio Study of the Stability of the Ylide-like Intermediate Methyleneoxonium in the Reaction between Singlet Methylene and Water

1996 ◽  
Vol 118 (23) ◽  
pp. 5408-5411 ◽  
Author(s):  
Carlos Gonzalez ◽  
Albeiro Restrepo-Cossio ◽  
Manuel Márquez ◽  
Kenneth B. Wiberg
Keyword(s):  
Ab Initio ◽  
Ab Initio Study ◽  
The Stability ◽  
Singlet Methylene

scholarly journals Ab initio study of conformational properties of (Z,E,Z)-cyclonona-1,3,5-triene

2001 ◽  
Vol 2001 (6) ◽  
pp. 229-231
Author(s):  
Issa Yavari ◽  
Behrooz Adib ◽  
K. Zare
Keyword(s):  
Ab Initio ◽  
Ab Initio Study ◽  
Conformational Properties

Ab initio study of conformational properties of (Z,Z,Z)-cyclonona-1,3,5-triene

2001 ◽  
Vol 571 (1-3) ◽  
pp. 39-44 ◽  
Author(s):  
Issa Yavari ◽  
Behrooz Adib ◽  
Ali Reza Zainalizadeh
Keyword(s):  
Ab Initio ◽  
Ab Initio Study ◽  
Conformational Properties
Sign in / Sign up

Export Citation Format

Share Document