Add to ORKGInternal rotation around (Y)Csp2- X (X=;C, O; Y=;Csp2 , O) bonds is considered. A calculation scheme, taking into account heteroatom lone pair interactions, is used. Wide literature information, concerning the rotation discussed here, is gathered and analysed. Rotation barrier uniform values are proposed on the basis of original simulations and their nature is discussed. © 1990
We believe that molecular mechanics, frequently called conformational analysis, can provide a precis...
While a good deal of information has accumulated concerning the manner in which an intramolecular no...
The internal rotations about the single bonds connecting OH or \chem{NH_2} groups to cyclopropyl or ...
Internal rotation around (Y)Csp2- X (X=;C, O; Y=;Csp2 , O) bonds is considered. A calculation scheme...
Total molecular energy as a function of internal rotation around the C(sp(2))-C(sp(3)) bond, referre...
The application of ab initio molecular orbital theory to the study of molecular conformational analy...
Rotational isomerism in ethane, methylamine, methanol, fluoromethylamine, hydrazine, hydroxylamine, ...
Abstract. In this contribution we have briefly analyzed the approach lying at the basis of semi-empi...
Internal rotational barriers of aromatic carbonl compounds were calculated by means of semi-empirica...
A density functional and molecular orbital study of the physical processes of the conformational iso...
$^{a}$V. Szalay, A. G. Cs\'{a}sz\'{a}r, and M. L. Senent, J. Chem. Phys. 117, 6489 (2002).Author Ins...
Rotational barriers in alkanes play a fundamental role in the stereochemistry and dynamics of alkane...
The rotational barrier in ethane is analyzed in terms of localized atomic orbitals (LAOs). It is dis...
Abstract. This paper presents the evolution of views on methyl internal rotation potential barrier. ...
ddThis paper presents the evolution of views on methyl internal rotation potential barrier. Various ...
We believe that molecular mechanics, frequently called conformational analysis, can provide a precis...
While a good deal of information has accumulated concerning the manner in which an intramolecular no...
The internal rotations about the single bonds connecting OH or \chem{NH_2} groups to cyclopropyl or ...
Internal rotation around (Y)Csp2- X (X=;C, O; Y=;Csp2 , O) bonds is considered. A calculation scheme...
Total molecular energy as a function of internal rotation around the C(sp(2))-C(sp(3)) bond, referre...
The application of ab initio molecular orbital theory to the study of molecular conformational analy...
Rotational isomerism in ethane, methylamine, methanol, fluoromethylamine, hydrazine, hydroxylamine, ...
Abstract. In this contribution we have briefly analyzed the approach lying at the basis of semi-empi...
Internal rotational barriers of aromatic carbonl compounds were calculated by means of semi-empirica...
A density functional and molecular orbital study of the physical processes of the conformational iso...
$^{a}$V. Szalay, A. G. Cs\'{a}sz\'{a}r, and M. L. Senent, J. Chem. Phys. 117, 6489 (2002).Author Ins...
Rotational barriers in alkanes play a fundamental role in the stereochemistry and dynamics of alkane...
The rotational barrier in ethane is analyzed in terms of localized atomic orbitals (LAOs). It is dis...
Abstract. This paper presents the evolution of views on methyl internal rotation potential barrier. ...
ddThis paper presents the evolution of views on methyl internal rotation potential barrier. Various ...
We believe that molecular mechanics, frequently called conformational analysis, can provide a precis...
While a good deal of information has accumulated concerning the manner in which an intramolecular no...
The internal rotations about the single bonds connecting OH or \chem{NH_2} groups to cyclopropyl or ...