Items where Author is "Dinadayalane, T. C."

Article

Rao, J. Srinivasa ; Dinadayalane, T. C. ; Leszczynski, Jerzy ; Sastry, G. Narahari (2008) Comprehensive study on the solvation of mono- and divalent metal cations: Li⁺, Na⁺, K⁺, Be²⁺, Mg²⁺ and Ca²⁺ The Journal of Physical Chemistry A, 112 (50). pp. 12944-12953. ISSN 1089-5639

Dinadayalane, T. C. ; Sastry, G. Narahari ; Leszczynski, Jerzy (2006) Comprehensive theoretical study towards the accurate proton affinity values of naturally occurring amino acids International Journal of Quantum Chemistry, 106 (14). pp. 2920-2933. ISSN 0020-7608

Panda, Gautam ; Mishra, Jitendra K. ; Dinadayalane, T. C. ; Sastry, G. Narahari ; Negi, Devendra S. (2006) Hard-soft acid-base (HSAB) principle and difference in d-orbital configurations of metals explain the regioselectivity of nucleophilic attack to a carbinol in fridles craftsreaction catalyzed by lewis and protonic acids Indian Journal of Chemistry - Section B: Organic and Medicinal Chemistry, 45 (1). pp. 276-287. ISSN 0376-4699

Dinadayalane, T. C. ; Gayatri, G. ; Sastry, G. Narahari ; Leszczynski, Jerzy (2005) Competitive Diels-Alder reactions: cyclopentadiene and phospholes with butadiene The Journal of Physical Chemistry A, 109 (41). pp. 9310-9323. ISSN 1089-5639

Punnagai, M. ; Dinadayalane, T. C. ; Sastry, G. Narahari (2004) Density functional theory study of the Diels–Alder reactivities of [b]-annelated cyclic five-membered dienes Journal of Physical Organic Chemistry, 17 (2). pp. 152-161. ISSN 0894-3230

Dinadayalane, T. C. ; Deepa, S. ; Reddy, A. Srinivas ; Sastry, G. Narahari (2004) Density functional theory study on the effect of substitution and ring annelation to the rim of corannulene The Journal of Organic Chemistry, 69 (23). pp. 8111-8114. ISSN 0022-3263

Dinadayalane, T. C. ; Priyakumar, U. Deva ; Sastry, G. Narahari (2004) Exploration of C₆H₆ potential energy surface: a computational effort to unravel the relative stabilities and synthetic feasibility of new benzene isomers The Journal of Physical Chemistry A, 108 (51). pp. 11433-11448. ISSN 1089-5639

Dinadayalane, T. C. ; Deepa, S. ; Sastry, G. Narahari (2003) Is peri hydrogen repulsion responsible for flattening buckybowls? The effect of ring annelation to the rim of corannulene Tetrahedron Letters, 44 (24). pp. 4527-4529. ISSN 0040-4039

Dinadayalane, T. C. ; Punnagai, M. ; Sastry, G. Narahari (2003) A theoretical study on cycloaddition reactions between [c]-annelated heterocyclic five-membered dienes and acetylene Journal of Molecular Structure: Theochem, 626 (1-3). pp. 247-262. ISSN 0166-1280

Geetha, K. ; Dinadayalane, T. C. ; Sastry, G. Narahari (2003) Effect of methyl and vinyl substitution on the geometries, relative stabilities and Diels-Alder reactivities of phospholes: a DFT study Journal of Physical Organic Chemistry, 16 (5). pp. 298-305. ISSN 0894-3230

Dinadayalane, T. C. ; Geetha, K. ; Sastry, G. Narahari (2003) Ab initio and density functional theory (DFT) study on [1,5] sigmatropic rearrangements in pyrroles, phospholes, and siloles and their Diels−Alder reactivities The Journal of Physical Chemistry A, 107 (28). pp. 5479-5487. ISSN 1089-5639

Dinadayalane, T. C. ; Sastry, G. Narahari (2003) Density functional theory study on dimerizations of phospholes Organometallics, 22 (26). pp. 5526-5533. ISSN 0276-7333

Dinadayalane, T. C. ; Sastry, G. Narahari (2003) Isolated pentagon rule in buckybowls: a computational study on thermodynamic stabilities and bowl-to-bowl inversion barriers Tetrahedron, 59 (42). pp. 8347-8351. ISSN 0040-4020

Dinadayalane, T. C. ; Vijaya, R. ; Smitha, A. ; Sastry, G. Narahari (2002) Diels-Alder reactivity of butadiene and cyclic five-membered dienes ((CH)₄X, X = CH₂, SiH₂, O, NH, PH, and S) with ethylene: a benchmark study The Journal of Physical Chemistry A, 106 (8). pp. 1627-1633. ISSN 1089-5639

Vijaya, R ; Dinadayalane, T. C. ; Sastry, G. Narahari (2002) Diels–Alder reactions between cyclic five-membered dienes and acetylene Journal of Molecular Structure: Theochem, 589 . pp. 291-299. ISSN 0166-1280

Dinadayalane, T. C. ; Sastry, G. Narahari (2002) An assessment of semiempirical (MNDO, AM1 and PM3) methods to model buckybowls Journal of Molecular Structure: Theochem, 579 (1-3). pp. 63-72. ISSN 0166-1280

Priyakumar, U. Deva ; Dinadayalane, T. C. ; Sastry, G. Narahari (2002) A computational study of the valence isomers of benzene and their group V hetero analogs New Journal of Chemistry, 26 (3). pp. 347-353. ISSN 1144-0546

Priyakumar, U. Deva ; Dinadayalane, T. C. ; Narahari Sastry, G. (2001) Structures, energetics and vibrational spectra of the valence isomers of phosphinine. An ab initio and DFT study Chemical Physics Letters, 336 (3-4). pp. 343-348. ISSN 0009-2614

Dinadayalane, T. C. ; Priyakumar, U. Deva ; Sastry, G. Narahari (2001) Theoretical studies on the effect of sequential benzannulation to corannulene Journal of Molecular Structure: Theochem, 543 (1-3). pp. 1-10. ISSN 0166-1280

Priyakumar, U. Deva ; Dinadayalane, T. C. ; Sastry, G. Narahari (2001) An ab initio and DFT study of the valence isomers of pyridine Chemical Physics Letters, 337 (4-6). pp. 361-367. ISSN 0009-2614