Ab initio study on magnetic properties of 1,1',5,5'-tetramethyl- 6,6'-dithioxo-3,3'-biverdazyl homo-biradical and 3-(2'6'-di-t-butyl-4'-phenoxyl)-1,5-dimethyl-6-thioxoverdazyl hetero-biradical (English)
- New search for: Nagaoka, S.-I.
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- New search for: Nagashima, U.
- New search for: Nagaoka, S.-I.
- New search for: Mukai, K.
- New search for: Nagashima, U.
In:
JOURNAL OF MOLECULAR STRUCTURE
;
455
, 2-3
;
199-203
;
1998
-
ISSN:
- Article (Journal) / Print
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Title:Ab initio study on magnetic properties of 1,1',5,5'-tetramethyl- 6,6'-dithioxo-3,3'-biverdazyl homo-biradical and 3-(2'6'-di-t-butyl-4'-phenoxyl)-1,5-dimethyl-6-thioxoverdazyl hetero-biradical
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Contributors:
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Published in:JOURNAL OF MOLECULAR STRUCTURE ; 455, 2-3 ; 199-203
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Publisher:
- New search for: ELSEVIER
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Publication date:1998-01-01
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Size:5 pages
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ISSN:
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Type of media:Article (Journal)
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Type of material:Print
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Language:English
- New search for: 541.22
- Further information on Dewey Decimal Classification
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Classification:
DDC: 541.22 -
Source:
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Table of contents – Volume 455, Issue 2-3
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
- 101
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Structures of XH~3^2^+ (X=C, Si and Ge) and isoelectronic XH~3^+ (X=B, Al and Ga) 1Rasul, G. / Prakash, G. K. / Olah, G. A. et al. | 1998
- 107
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0Breaking and making of the S-S linkage via nucleophilic substitution. An ab initio studyCsaszar, P. / Csizmadia, I. G. / Viviani, W. / Loos, M. / Rivail, J.-L. / Perczel, A. et al. | 1998
- 123
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Exploring the possibility of a bimolecular reaction channel for the F~2SS/FSSF rearrangement processMestres, J. / Fores, M. / Sola, M. et al. | 1998
- 131
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Ab initio determination of the geometric structure of oligo-2-thienyl ketonesDistefano, G. / De Palo, M. / Dal Colle, M. / Guerra, M. et al. | 1998
- 141
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He(I)/He(II) ultraviolet photoelectron spectroscopic studies on organosulfur compounds with emphasis on the sulfur-oxygen interactionCsonka, I. P. / Vass, G. / Szepes, L. / Szabo, D. / Istvan Kapovits et al. | 1998
- 161
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Correlation corrected energy bands of poly(para-phenylene-vinylene)Bogar, F. / Kapuy, E. / Ladik, J. et al. | 1998
- 165
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Floating basis functions in ab initio MO calculations: performance of the DIIS method and computation of vibrational contributions to electric propertiesSimon, S. / Duran, M. et al. | 1998
- 175
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Hybridization effects in localized wave functionsSurjan, P. R. / Lazar, A. et al. | 1998
- 183
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The proof of the metric properties of a fuzzy chirality measure of molecular electron density cloudsMezey, P. G. et al. | 1998
- 191
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MEP maps as useful tools for prediction of selectivity of alkylations of fused N-heteroaromaticsHajos, G. / Tasi, G. / Csontos, J. / Gyorffy, W. / Riedl, Z. / Timari, G. / Messmer, A. et al. | 1998
- 199
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Ab initio study on magnetic properties of 1,1',5,5'-tetramethyl- 6,6'-dithioxo-3,3'-biverdazyl homo-biradical and 3-(2'6'-di-t-butyl-4'-phenoxyl)-1,5-dimethyl-6-thioxoverdazyl hetero-biradicalNagaoka, S.-I. / Mukai, K. / Nagashima, U. et al. | 1998
- 205
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Effects of polar -substituents on the structure and stability of palladacyclobutane complexesSzabo, K. J. et al. | 1998
- 213
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Electrostatics and reactivity of surface defects on Si(111)-(2x1)Kadas, K. / Naray-Szabo, G. et al. | 1998
- 219
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Searches for molecular species on the potential energy surfaces of HCN, H~3CO~2 and H~4CF by the dynamically defined reaction path (DDRP) methodDomotor, G. / Stacho, L. L. / Ban, M. I. et al. | 1998
- 229
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Hydrogen bonding in 2-trifluoromethylresorcinol and 2,6-bis(trifluoromethyl)phenol and its geometrical consequencesKovacs, A. / Hargittai, I. et al. | 1998
- 239
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The binding of water to the carboxylate group in R-CO~2^- (R=H, CH~3, NH~2, OH, and F): an ab initio molecular orbital studyMarkham, G. D. / Trachtman, M. / Bock, C. L. / Bock, C. W. et al. | 1998
- 257
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A decomposition of the total energy at the Hartree-Fock self-consistent field level and at several levels of correlation IIIA study of the interaction in H~2O-AlH~2OH+NH~3 at the Hartree-Fock self-consistent field levelKapuy, E. / Pipek, J. et al. | 1998
- 261
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A decomposition of the total energy at the HF-SCF level and at several levels of correlation: IV. A study of the interaction in H~2O-AlH~2OH+NH~3 at the correlated levelKozmutza, C. / Tfirst, E. / Udvardi, L. et al. | 1998
- 267
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An exploratory study of 1,2-cis- and 1,2-trans-thiocarbamates of glucofuranosyl- and glucopyranosylaminePaizs, B. / Pinter, I. / Csizmadia, I. G. et al. | 1998
- 275
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Characteristics of Ramachandran maps of L-alanine diamides as computed by various molecular mechanics, semiempirical and ab initio MO methods. A search for primary standard of peptide conformational stabilityRodriguez, A. M. / Baldoni, H. A. / Suvire, F. / Vazquez, R. N. / Zamarbide, G. / Enriz, R. D. / Farkas, O. / Perczel, A. / McAllister, M. A. / Torday, L. L. et al. | 1998
- 303
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Peptide models XXII. A conformational model for aromatic amino acid residues in proteins. A comprehensive analysis of all the RHF/6-31+G* conformers of For-L-Phe-NH~2Jakli, I. / Perczel, A. / Farkas, O. / Hollosi, M. / Csizmadia, I. G. et al. | 1998
- 315
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Peptide models XXI. Side-chain/backbone conformational interconversions in HCO-l-Ser-NH~2. Tracing relaxation paths by ab initio modeling. An exploratory studyPerczel, A. / Farkas, O. / Jakli, I. / Csizmadia, I. G. et al. | 1998