Add to ORKGCND0/2 calculations lead to a conformation for trans-N-benzylideneaniline in agreement with most of the previous theoretical and experimental results. The electron exicitation spectrum calculated after optimization of the bond lengths by the CNDOS method accords well with the experimental spectrum in respect of the position of the electron transitions
The first part of this thesis describes the evaluation of a new electron donor-acceptor (DA) bond be...
Typescript (photocopy).The electronic states of two classes of highly aromatic molecules were studie...
The title compound (C7H8N2O2), is monoclinic, space group P21/n, witha=9.552(2),b=5.677(2),c=13.586(...
CND0/2 calculations lead to a conformation for trans-N-benzylideneaniline in agreement with most of ...
(15. IX. 75) Sumvnavy. From PE.-spectroscopical studies the torsional angle p, of the N-phcnyl ring ...
Infrared data for N-benzylideneanilines mono- and disubstituted predict, in agreement with CNDO mole...
The conformational preferences of benznidazole were examined through the application of DFT, PCM and...
A conformational Study of the energies and geometries of two di-benzo [10]-annulenes, their methylat...
The synthesis of three unreported aza-derivatives of p-phe~ nylendiamine-N-N\u27-benzylidene is desc...
Author Institution: Department of Chemistry, University of Nebraska; Department of Chemistry, Univer...
Three new N-benzylideneaniline derivatives [p-nitrobenzylidene-p-phenylamineaniline (I), 2,4-dinitro...
The potential energy surface of benzyl alcohol has been explored at the RHF/6-31G* and MP2-(full)/6-...
The nature of the lowest energy triplet state (T1) of p-nitroaniline (PNA), N,N-dimethyl-p-nitroanil...
Very large molecular systems can be calculated with the so called CNDOL approximate Hamiltonians tha...
We propose to utilize azobenzene as a nanomolecular switch which can be triggered by transmitting el...
The first part of this thesis describes the evaluation of a new electron donor-acceptor (DA) bond be...
Typescript (photocopy).The electronic states of two classes of highly aromatic molecules were studie...
The title compound (C7H8N2O2), is monoclinic, space group P21/n, witha=9.552(2),b=5.677(2),c=13.586(...
CND0/2 calculations lead to a conformation for trans-N-benzylideneaniline in agreement with most of ...
(15. IX. 75) Sumvnavy. From PE.-spectroscopical studies the torsional angle p, of the N-phcnyl ring ...
Infrared data for N-benzylideneanilines mono- and disubstituted predict, in agreement with CNDO mole...
The conformational preferences of benznidazole were examined through the application of DFT, PCM and...
A conformational Study of the energies and geometries of two di-benzo [10]-annulenes, their methylat...
The synthesis of three unreported aza-derivatives of p-phe~ nylendiamine-N-N\u27-benzylidene is desc...
Author Institution: Department of Chemistry, University of Nebraska; Department of Chemistry, Univer...
Three new N-benzylideneaniline derivatives [p-nitrobenzylidene-p-phenylamineaniline (I), 2,4-dinitro...
The potential energy surface of benzyl alcohol has been explored at the RHF/6-31G* and MP2-(full)/6-...
The nature of the lowest energy triplet state (T1) of p-nitroaniline (PNA), N,N-dimethyl-p-nitroanil...
Very large molecular systems can be calculated with the so called CNDOL approximate Hamiltonians tha...
We propose to utilize azobenzene as a nanomolecular switch which can be triggered by transmitting el...
The first part of this thesis describes the evaluation of a new electron donor-acceptor (DA) bond be...
Typescript (photocopy).The electronic states of two classes of highly aromatic molecules were studie...
The title compound (C7H8N2O2), is monoclinic, space group P21/n, witha=9.552(2),b=5.677(2),c=13.586(...