MOLECULAR INTERACTION BETWEEN BENZONITRILEAND HEXAMETHYLPHOSPHORIC TRIAMIDEBY 13CNMR T1RELAXATIONTIME STUDIES ANDAS INITIOQM CALCULATIONS: EXTENDED INVESTIGATION
ABSTRACT It has been obtained the anisotropy ratio a = Tdortho-,meta-13C)/Tdpara-13Co)f dilute solutions of bn change from 1.7 in fa solution and 1.5 in neat bn to 1.0 in HMPT. Thus the anisotropyratio comes out to be a = 1. In HMPT, obviously, solvent molecules cluster around Ph-C=N in such a way,...
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| Format: | Article |
| Published: |
[Yogyakarta] : Universitas Gadjah Mada
2008
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| _version_ | 1797019816375091200 |
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| author | Perpustakaan UGM, i-lib |
| author_facet | Perpustakaan UGM, i-lib |
| author_sort | Perpustakaan UGM, i-lib |
| collection | UGM |
| description | ABSTRACT
It has been obtained the anisotropy ratio a = Tdortho-,meta-13C)/Tdpara-13Co)f dilute solutions of bn change
from 1.7 in fa solution and 1.5 in neat bn to 1.0 in HMPT. Thus the anisotropyratio comes out to be a = 1. In HMPT,
obviously, solvent molecules cluster around Ph-C=N in such a way, that non-covalent interactions lead to isotropic
reorientational motion like a spherical molecule. To conform with the T1times, a layer arrangement with at least two
HMPT molecules per Ph-C=N seems to be likely. From computational quantum calculations of non-covalent
intermolecular interactions and Mie potential analysis, the solute-solventmolecularpairs in bn.. .HMPThave almost
equal interaction energies for the ortho, meta, and para configuration and the layered configurations are
energeticallypermitted
Keywords: 13CT1spin-lattice relaxation times, ab initio quantum chemistry calculations, intermolecular interactions,
isotropic and anisotropic rotational motion |
| first_indexed | 2024-03-05T23:11:52Z |
| format | Article |
| id | oai:generic.eprints.org:28009 |
| institution | Universiti Gadjah Mada |
| last_indexed | 2024-03-13T19:05:30Z |
| publishDate | 2008 |
| publisher | [Yogyakarta] : Universitas Gadjah Mada |
| record_format | dspace |
| spelling | oai:generic.eprints.org:280092014-06-18T00:24:58Z https://repository.ugm.ac.id/28009/ MOLECULAR INTERACTION BETWEEN BENZONITRILEAND HEXAMETHYLPHOSPHORIC TRIAMIDEBY 13CNMR T1RELAXATIONTIME STUDIES ANDAS INITIOQM CALCULATIONS: EXTENDED INVESTIGATION Perpustakaan UGM, i-lib Jurnal i-lib UGM ABSTRACT It has been obtained the anisotropy ratio a = Tdortho-,meta-13C)/Tdpara-13Co)f dilute solutions of bn change from 1.7 in fa solution and 1.5 in neat bn to 1.0 in HMPT. Thus the anisotropyratio comes out to be a = 1. In HMPT, obviously, solvent molecules cluster around Ph-C=N in such a way, that non-covalent interactions lead to isotropic reorientational motion like a spherical molecule. To conform with the T1times, a layer arrangement with at least two HMPT molecules per Ph-C=N seems to be likely. From computational quantum calculations of non-covalent intermolecular interactions and Mie potential analysis, the solute-solventmolecularpairs in bn.. .HMPThave almost equal interaction energies for the ortho, meta, and para configuration and the layered configurations are energeticallypermitted Keywords: 13CT1spin-lattice relaxation times, ab initio quantum chemistry calculations, intermolecular interactions, isotropic and anisotropic rotational motion [Yogyakarta] : Universitas Gadjah Mada 2008 Article NonPeerReviewed Perpustakaan UGM, i-lib (2008) MOLECULAR INTERACTION BETWEEN BENZONITRILEAND HEXAMETHYLPHOSPHORIC TRIAMIDEBY 13CNMR T1RELAXATIONTIME STUDIES ANDAS INITIOQM CALCULATIONS: EXTENDED INVESTIGATION. Jurnal i-lib UGM. http://i-lib.ugm.ac.id/jurnal/download.php?dataId=11072 |
| spellingShingle | Jurnal i-lib UGM Perpustakaan UGM, i-lib MOLECULAR INTERACTION BETWEEN BENZONITRILEAND HEXAMETHYLPHOSPHORIC TRIAMIDEBY 13CNMR T1RELAXATIONTIME STUDIES ANDAS INITIOQM CALCULATIONS: EXTENDED INVESTIGATION |
| title | MOLECULAR INTERACTION BETWEEN BENZONITRILEAND HEXAMETHYLPHOSPHORIC TRIAMIDEBY 13CNMR T1RELAXATIONTIME STUDIES ANDAS INITIOQM CALCULATIONS: EXTENDED INVESTIGATION |
| title_full | MOLECULAR INTERACTION BETWEEN BENZONITRILEAND HEXAMETHYLPHOSPHORIC TRIAMIDEBY 13CNMR T1RELAXATIONTIME STUDIES ANDAS INITIOQM CALCULATIONS: EXTENDED INVESTIGATION |
| title_fullStr | MOLECULAR INTERACTION BETWEEN BENZONITRILEAND HEXAMETHYLPHOSPHORIC TRIAMIDEBY 13CNMR T1RELAXATIONTIME STUDIES ANDAS INITIOQM CALCULATIONS: EXTENDED INVESTIGATION |
| title_full_unstemmed | MOLECULAR INTERACTION BETWEEN BENZONITRILEAND HEXAMETHYLPHOSPHORIC TRIAMIDEBY 13CNMR T1RELAXATIONTIME STUDIES ANDAS INITIOQM CALCULATIONS: EXTENDED INVESTIGATION |
| title_short | MOLECULAR INTERACTION BETWEEN BENZONITRILEAND HEXAMETHYLPHOSPHORIC TRIAMIDEBY 13CNMR T1RELAXATIONTIME STUDIES ANDAS INITIOQM CALCULATIONS: EXTENDED INVESTIGATION |
| title_sort | molecular interaction between benzonitrileand hexamethylphosphoric triamideby 13cnmr t1relaxationtime studies andas initioqm calculations extended investigation |
| topic | Jurnal i-lib UGM |
| work_keys_str_mv | AT perpustakaanugmilib molecularinteractionbetweenbenzonitrileandhexamethylphosphorictriamideby13cnmrt1relaxationtimestudiesandasinitioqmcalculationsextendedinvestigation |