Ladder structures in lithium amide chemistry: syntheses, solid-state, and solution structures of donor-deficient lithium pyrrolidide complexes, [cyclic] {[H2C(CH2)3NLi]3.cntdot.PMDETA}2 and [cyclic] {[H2C(CH2)3NLi]2.cntdot.TMEDA}2, and ab initio MO calculations probing ring vs ladder vs stack structural preferences

1989 ◽  
Vol 111 (13) ◽  
pp. 4719-4727 ◽  
Author(s):  
David R. Armstrong ◽  
Donald Barr ◽  
William Clegg ◽  
Susan M. Hodgson ◽  
Robert E. Mulvey ◽  
...  
Keyword(s):  
Solid State ◽  
Ab Initio ◽  
Mo Calculations ◽  
Lithium Amide ◽  
Solution Structures ◽  
Ab Initio Mo Calculations ◽  
Structural Preferences ◽  
Ab Initio Mo

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.

The conformation of levopimaric acid investigated by high-level ab initio MO calculations. Possibility of the CH/π hydrogen bond

Tetrahedron ◽  
2009 ◽  
Vol 65 (17) ◽  
pp. 3525-3528 ◽  
Author(s):  
Osamu Takahashi ◽  
Katsuyoshi Yamasaki ◽  
Yuji Kohno ◽  
Kazuyoshi Ueda ◽  
Hiroko Suezawa ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Ab Initio ◽  
Mo Calculations ◽  
Ab Initio Mo Calculations ◽  
Levopimaric Acid ◽  
Ab Initio Mo ◽  
High Level
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