HOMO-LUMO Energy and NBO Analysis on Chemical Reactivity Description of Some Derivatives of 1-Pyrazolines
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, , , , ,Year
: 2012
Abstract: The energy gaps are largely responsible for the chemical and spectroscopic properties of the molecules. LUMO–HOMO energy gap in gaseous phase is accordance to R1>R3>R2. These trend is accordance to experimental activation energies, Ea R1<R3<R2. NBO result reflects the charge transfer between the C–C and N–N group.
Keyword(s): Natural Bond Orbital (NBO),Chemical reactivity,Transition State (TS),HOMO- LUMO energy
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HOMO-LUMO Energy and NBO Analysis on Chemical Reactivity Description of Some Derivatives of 1-Pyrazolines
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| contributor author | محمد ایزدیار | en |
| contributor author | علی منصوری | en |
| contributor author | محمدرضا حسین دخت | en |
| contributor author | Mohammad Izadyar | fa |
| contributor author | ali mansoori | fa |
| contributor author | Mohammad Reza Housaindokht | fa |
| date accessioned | 2020-06-06T14:06:52Z | |
| date available | 2020-06-06T14:06:52Z | |
| date copyright | 9/3/2012 | |
| date issued | 2012 | |
| identifier uri | https://libsearch.um.ac.ir:443/fum/handle/fum/3382958?locale-attribute=en | |
| description abstract | The energy gaps are largely responsible for the chemical and spectroscopic properties of the molecules. LUMO–HOMO energy gap in gaseous phase is accordance to R1>R3>R2. These trend is accordance to experimental activation energies, Ea R1<R3<R2. NBO result reflects the charge transfer between the C–C and N–N group. | en |
| language | English | |
| title | HOMO-LUMO Energy and NBO Analysis on Chemical Reactivity Description of Some Derivatives of 1-Pyrazolines | en |
| type | Conference Paper | |
| contenttype | External Fulltext | |
| subject keywords | Natural Bond Orbital (NBO) | en |
| subject keywords | Chemical reactivity | en |
| subject keywords | Transition State (TS) | en |
| subject keywords | HOMO- LUMO energy | en |
| identifier link | https://profdoc.um.ac.ir/paper-abstract-1029511.html | |
| conference title | 15th Iranian Physical Chemistry Conference | en |
| conference location | Tehran | fa |
| identifier articleid | 1029511 |