The method of calculating strain energies from bond valencies, used earlier for hydrocarbon ring systems, is presently extended to strained systems containing heteroatoms. Strain energies of a number of heterocycles are reported and the contribution of bond strain to the molecular strain in these systems is discussed. It is shown that the bent bond model of strain quantitatively holds for heterocycles
The ring strain present in 2-aza-1-phosphabicyclo[n.1.0]alka(e)nes (n = 1-5) is calculated at the G3...
*S Supporting Information ABSTRACT: Stretch effects induced by two types of molecular strain were ex...
Advisors: Thomas M. Gilbert.Committee members: Douglas A. Klumpp; Laurence Lurio; Lee S. Sunderlin; ...
Strain energy, an important concept in organic chemistry, can also be applied to inorganic ring syst...
The loss of covalency in a strained molecule compared to a strain-free reference molecule is used to...
[eng] In this Letter we report an easy way to estimate ring strain energies using the Bader's theory...
[[abstract]]A new approach employing ab initio calculations is suggested for evaluating the strain e...
An increased electron momentum density (EMD) at low momentum is proposed to be an indicator of ring ...
[eng] Ring strain energies of several N2P2 rings have been computed using the B3LYP/6-311+G⁄ level o...
A method is presented for the direct computation of hydrocarbon strain energies using computational ...
A method is presented for the direct computation of hydrocarbon strain energies using computational ...
MNDO geometry optimizations were carried out on a series of symmetrically and unsymmetrically couple...
Estimation of ring strain energies (RSEs) of substituted cyclohexanes <i>c</i>-C<sub>6</sub>H<sub><i...
MNDO geometry optimizations were carried out on a series of symmetrically and unsymmetrically couple...
A method is presented for the direct computation of hydrocarbon strain energies using computational ...
The ring strain present in 2-aza-1-phosphabicyclo[n.1.0]alka(e)nes (n = 1-5) is calculated at the G3...
*S Supporting Information ABSTRACT: Stretch effects induced by two types of molecular strain were ex...
Advisors: Thomas M. Gilbert.Committee members: Douglas A. Klumpp; Laurence Lurio; Lee S. Sunderlin; ...
Strain energy, an important concept in organic chemistry, can also be applied to inorganic ring syst...
The loss of covalency in a strained molecule compared to a strain-free reference molecule is used to...
[eng] In this Letter we report an easy way to estimate ring strain energies using the Bader's theory...
[[abstract]]A new approach employing ab initio calculations is suggested for evaluating the strain e...
An increased electron momentum density (EMD) at low momentum is proposed to be an indicator of ring ...
[eng] Ring strain energies of several N2P2 rings have been computed using the B3LYP/6-311+G⁄ level o...
A method is presented for the direct computation of hydrocarbon strain energies using computational ...
A method is presented for the direct computation of hydrocarbon strain energies using computational ...
MNDO geometry optimizations were carried out on a series of symmetrically and unsymmetrically couple...
Estimation of ring strain energies (RSEs) of substituted cyclohexanes <i>c</i>-C<sub>6</sub>H<sub><i...
MNDO geometry optimizations were carried out on a series of symmetrically and unsymmetrically couple...
A method is presented for the direct computation of hydrocarbon strain energies using computational ...
The ring strain present in 2-aza-1-phosphabicyclo[n.1.0]alka(e)nes (n = 1-5) is calculated at the G3...
*S Supporting Information ABSTRACT: Stretch effects induced by two types of molecular strain were ex...
Advisors: Thomas M. Gilbert.Committee members: Douglas A. Klumpp; Laurence Lurio; Lee S. Sunderlin; ...
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