Published 2008
| Version v1
Miscellaneous
Molecular Structure and Chemical Shift Assignments of Pyrrole-2-Carbaldehyde Isonicotinoyl-Hydrazone Monohydrate (C11H10N4O.H2O) By DFT And AB initio HF Calculations
Description
The molecular geometry, gauge including atomic orbital (GIAO) 1H and 13C chemical shift values of Pyrrole-2-carbaldehyde isonicotinoyl-hydrazone monohydrate (C11H10N4O.H2O) in the ground state have been calculated by using the Hartree-Fock (HF) and density functional methods (B3LYP and BLYP) with 6-31G(d) basis set. The results of the optimized molecular structure are presented and compared with the experimental X-ray diffraction
Additional details
Additional titles
- Original title (Turkish)
- Oezetler Kitabi
Publishing Information
- Imprint Title
- Book of Abstracts
- Imprint Pagination
- 764 p.
- Journal Page Range
- p. 56
- Report number
- INIS-TR--131
Conference
- Title
- 25. International Physics Congress of the Turkish Physical Society
- Original Conference Title
- Turk Fizik Dernegi 25. Uluslararasi Fizik Kongresi
- Dates
- 25-29 Aug 2008
- Place
- Bodrum (Turkey)
INIS
- Country of Publication
- Turkey
- Country of Input or Organization
- Turkey
- INIS RN
- 40108191
- Subject category
- S74: ATOMIC AND MOLECULAR PHYSICS;
- Resource subtype / Literary indicator
- Conference, Numerical Data, Non-conventional Literature
- Descriptors DEI
- CHEMICAL SHIFT; DENSITY FUNCTIONAL METHOD; EXPERIMENTAL DATA; GEOMETRY; HARTREE-FOCK METHOD; LCAO METHOD; MOLECULAR STRUCTURE; X-RAY DIFFRACTION
- Descriptors DEC
- APPROXIMATIONS; CALCULATION METHODS; COHERENT SCATTERING; DATA; DIFFRACTION; INFORMATION; MATHEMATICS; NUMERICAL DATA; SCATTERING; VARIATIONAL METHODS
Optional Information
- Notes
- Imprint:Oezetler Kitabi