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Results: 1-11 |
Results: 11
The role of heteroatom substitution in the rigidity and curvature of buckybowls. A theoretical study
Authors: Sastry, GN Priyakumar, UD
Citation: Gn. Sastry et Ud. Priyakumar, The role of heteroatom substitution in the rigidity and curvature of buckybowls. A theoretical study, J CHEM S P2, (1), 2001, pp. 30-40
First ab initio and density functional study on the structure, bowl-to-bowl inversion barrier, and vibrational spectra of the elusive C-3v-symmetric buckybowl: Sumanene, C21N12
Authors: Priyakumar, UD Sastry, GN
Citation: Ud. Priyakumar et Gn. Sastry, First ab initio and density functional study on the structure, bowl-to-bowl inversion barrier, and vibrational spectra of the elusive C-3v-symmetric buckybowl: Sumanene, C21N12, J PHYS CH A, 105(18), 2001, pp. 4488-4494
Theoretical studies on the effect of sequential benzannulation to corannulene
Authors: Dinadayalane, TC Priyakumar, UD Sastry, GN
Citation: Tc. Dinadayalane et al., Theoretical studies on the effect of sequential benzannulation to corannulene, J MOL ST-TH, 543, 2001, pp. 1-10
Theory provides a clue to accomplish the synthesis of sumanene, C21H12, the prototypical C-3v-buckybowl
Authors: Priyakumar, UD Sastry, GN
Citation: Ud. Priyakumar et Gn. Sastry, Theory provides a clue to accomplish the synthesis of sumanene, C21H12, the prototypical C-3v-buckybowl, TETRAHEDR L, 42(7), 2001, pp. 1379-1381
The bicyclo[2.1.1]hexan-2-one system: a new probe for the experimental andcomputational study of electronic effects in pi-facial selectivity in nucleophilic additions
Authors: Mehta, G Singh, SR Gagliardini, V Priyakumar, UD Sastry, GN
Citation: G. Mehta et al., The bicyclo[2.1.1]hexan-2-one system: a new probe for the experimental andcomputational study of electronic effects in pi-facial selectivity in nucleophilic additions, TETRAHEDR L, 42(48), 2001, pp. 8527-8530
Heterobuckybowls: A theoretical study on the structure, bowl-to-bowl inversion barrier, bond length alternation, structure-inversion barrier relationship, stability, and synthetic feasibility
Authors: Priyakumar, UD Sastry, GN
Citation: Ud. Priyakumar et Gn. Sastry, Heterobuckybowls: A theoretical study on the structure, bowl-to-bowl inversion barrier, bond length alternation, structure-inversion barrier relationship, stability, and synthetic feasibility, J ORG CHEM, 66(20), 2001, pp. 6523-6530
An ab initio and DFT study of the valence isomers of pyridine
Authors: Priyakumar, UD Dinadayalane, TC Sastry, GN
Citation: Ud. Priyakumar et al., An ab initio and DFT study of the valence isomers of pyridine, CHEM P LETT, 337(4-6), 2001, pp. 361-367
Structures, energetics and vibrational spectra of the valence isomers of phosphinine. An ab initio and DFT study
Authors: Priyakumar, UD Dinadayalane, TC Sastry, GN
Citation: Ud. Priyakumar et al., Structures, energetics and vibrational spectra of the valence isomers of phosphinine. An ab initio and DFT study, CHEM P LETT, 336(3-4), 2001, pp. 343-348
Effect of substitution on the curvature and bowl-to-bowl inversion barrierof bucky-bowls. Study of mono-substituted corannulenes (C19XH10, X = B-, N+, P+ and Si)
Authors: Sastry, GN Rao, HSP Bednarek, P Priyakumar, UD
Citation: Gn. Sastry et al., Effect of substitution on the curvature and bowl-to-bowl inversion barrierof bucky-bowls. Study of mono-substituted corannulenes (C19XH10, X = B-, N+, P+ and Si), CHEM COMMUN, (10), 2000, pp. 843-844
Structure, stability and reactivity parameters of (CH)(8) isomers and their cation and anion radical counterparts: A theoretical study
Authors: Priyakumar, UD Sastry, GN
Citation: Ud. Priyakumar et Gn. Sastry, Structure, stability and reactivity parameters of (CH)(8) isomers and their cation and anion radical counterparts: A theoretical study, I J CHEM A, 39(1-3), 2000, pp. 92-99
Structures, energetics, relative stabilities, and out-of-plane distortivities of skeletally disubstituted benzenes, (CH)(4)X-2 (X = N, P, C-, Si-, O+, and S+): An ab initio and DFT study
Authors: Priyakumar, UD Sastry, GN
Citation: Ud. Priyakumar et Gn. Sastry, Structures, energetics, relative stabilities, and out-of-plane distortivities of skeletally disubstituted benzenes, (CH)(4)X-2 (X = N, P, C-, Si-, O+, and S+): An ab initio and DFT study, J AM CHEM S, 122(45), 2000, pp. 11173-11181
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