Theoretical studies of the unimolecular and bimolecular tautomerization of cytosineElectronic supplementary information (ESI) available: tables of MP2(full)/6-31G* optimized geometries, rotational constants, and scaled vibrational frequencies for isolated monomers of the six low-energy tautomers of cytosine and corresponding transition states for unimolecular tautomerization; B3LYP/6-31G* optimized geometries, rotational constants, and scaled vibrational frequencies for six cytosine dimers and corresponding transition states for bimolecular tautomerization. See http://www.rsc.org/suppdata/cp/b3/b315089e/

Zhibo Yang; M. T. Rodgers

doi:10.1039/b315089e

Theoretical studies of the unimolecular and bimolecular tautomerization of cytosineElectronic supplementary information (ESI) available: tables of MP2(full)/6-31G* optimized geometries, rotational constants, and scaled vibrational frequencies for isolated monomers of the six low-energy tautomers of cytosine and corresponding transition states for unimolecular tautomerization; B3LYP/6-31G* optimized geometries, rotational constants, and scaled vibrational frequencies for six cytosine dimers and corresponding transition states for bimolecular tautomerization. See http://www.rsc.org/suppdata/cp/b3/b315089e/

Physical Chemistry Chemical Physics ◽

10.1039/b315089e ◽

2004 ◽

Vol 6 (10) ◽

pp. 2749 ◽

Cited By ~ 56

Author(s):

Zhibo Yang ◽

M. T. Rodgers

Keyword(s):

Transition States ◽

Vibrational Frequencies ◽

Low Energy ◽

Supplementary Information ◽

Theoretical Studies ◽

Rotational Constants ◽

Optimized Geometries

Computational investigation of isomeric and conformeric structures of methyl iodoperoxide

Canadian Journal of Chemistry ◽

10.1139/v04-156 ◽

2005 ◽

Vol 83 (1) ◽

pp. 9-15 ◽

Cited By ~ 7

Author(s):

Evangelos Drougas ◽

Agnie M Kosmas

Keyword(s):

Electronic Structure ◽

Single Point ◽

Transition States ◽

Vibrational Frequencies ◽

Basis Sets ◽

Quantum Mechanical ◽

Energy Structure ◽

Computational Investigation ◽

Electronic Structure Methods ◽

Optimized Geometries

Quantum mechanical electronic structure methods are employed to investigate the isomeric and conformeric stuctures of methyl iodoperoxide. Optimized geometries and harmonic vibrational frequencies are calculated at the MP2 level of theory using two types of basis sets, the 6-311G(d,p) for all atoms and the 6-311G(d,p) combined with the LANL2DZ relativistic ECP procedure for iodine. Refinement of the energetics has been accomplished by performing single-point CCSD(T) calculations. Five isomers were determined in total among which iodomethyl hydroperoxide (ICH2OOH) is found to be the lowest energy structure. Conformational barriers and transition states that connect the isomeric forms have been characterized.Key words: methyl iodoperoxide, isomers, conformers.

Theoretical study on mechanisms of the high-temperature reactions C2H3 + H2O and C2H4 + OHElectronic supplementary information (ESI) available: Figures of optimized geometries of the fragments of C2H5O radicals, C2H5O isomers and C2H5O transition states and table of harmonic vibration frequencies of C2H3, H2O, TSR/P1, C2H4 and OH. See http://www.rsc.org/suppdata/cp/b1/b109758j/

Physical Chemistry Chemical Physics ◽

10.1039/b109758j ◽

2002 ◽

Vol 4 (6) ◽

pp. 1021-1027 ◽

Cited By ~ 13

Author(s):

Gui-xia Liu ◽

Yi-hong Ding ◽

Ze-sheng Li ◽

Qiang Fu ◽

Xu-ri Huang ◽

...

Keyword(s):

High Temperature ◽

Theoretical Study ◽

Transition States ◽

Harmonic Vibration ◽

Supplementary Information ◽

Vibration Frequencies ◽

High Temperature Reactions ◽

Optimized Geometries

Theoretical studies of CO/Ni(100): Geometry, vibrational frequencies and ionization potentials for the on-top site

Surface Science Letters ◽

10.1016/0167-2584(82)90687-9 ◽

1982 ◽

Vol 115 (3) ◽

pp. A120

Author(s):

JanetN. Allison ◽

WilliamA. Goddard

Keyword(s):

Vibrational Frequencies ◽

Ionization Potentials ◽

Theoretical Studies

Quantum Chemistry of Potential Energy Surface (Geometric Parameters, Energy Derivatives, Optimized Geometries, and Transition States)

Introductory Organic Chemistry and Hydrocarbons ◽

10.1201/9781351205795-8 ◽

2019 ◽

pp. 115-128

Author(s):

Caio Lima Firme

Keyword(s):

Potential Energy ◽

Quantum Chemistry ◽

Potential Energy Surface ◽

Energy Surface ◽

Transition States ◽

Geometric Parameters ◽

Energy Derivatives ◽

Optimized Geometries

G2, G3, and complete basis set calculations of optimized geometries, vibrational frequencies, and thermodynamic properties of azatriboretidine and triazaboretidine

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2006.11.022 ◽

2007 ◽

Vol 806 (1-3) ◽

pp. 165-170 ◽

Cited By ~ 7

Author(s):

Ryan M. Richard ◽

David W. Ball

Keyword(s):

Thermodynamic Properties ◽

Vibrational Frequencies ◽

Basis Set ◽

Complete Basis ◽

Complete Basis Set ◽

Optimized Geometries

ChemInform Abstract: THEORETICAL STUDIES OF SN2 TRANSITION STATES. 1. GEOMETRIES

Chemischer Informationsdienst ◽

10.1002/chin.198212115 ◽

1982 ◽

Vol 13 (12) ◽

Author(s):

S. WOLFE ◽

D. J. MITCHELL ◽

H. B. SCHLEGEL

Keyword(s):

Transition States ◽

Theoretical Studies

Comparison between optimized geometries and vibrational frequencies calculated by the DFT methods for the Anderson-type heteropolyanion: Hexamolybdoaluminate(III), [AlIII(OH)6Mo6O18]3−

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2006.05.023 ◽

2007 ◽

Vol 66 (4-5) ◽

pp. 1126-1132 ◽

Cited By ~ 3

Author(s):

M.H. Alizadeh ◽

J.S. Emampour ◽

A.R. Salimi ◽

H. Razavi

Keyword(s):

Vibrational Frequencies ◽

Dft Methods ◽

Optimized Geometries

ChemInform Abstract: THEORETICAL STUDIES OF SN2 TRANSITION STATES. 2. INTRINSIC BARRIERS, RATE-EQUILIBRIUM RELATIONSHIPS, AND THE MARCUS EQUATION

Chemischer Informationsdienst ◽

10.1002/chin.198212116 ◽

1982 ◽

Vol 13 (12) ◽

Author(s):

S. WOLFE ◽

D. J. MITCHELL ◽

H. B. SCHLEGEL

Keyword(s):

Transition States ◽

Theoretical Studies ◽

Marcus Equation ◽

Equilibrium Relationships

Re-evaluation of the Mn(salen) mediated epoxidation of alkenes by means of the B3LYP* density functionalElectronic supplementary information (ESI) available: Optimised geometries, bonding energies, final gradients, spin expectation values, and imaginary frequencies for transition states. See http://www.rsc.org/suppdata/cp/b4/b402188f/

Physical Chemistry Chemical Physics ◽

10.1039/b402188f ◽

2004 ◽

Vol 6 (13) ◽

pp. 3747 ◽

Cited By ~ 13

Author(s):

Heiko Jacobsen ◽

Luigi Cavallo

Keyword(s):

Transition States ◽

Supplementary Information ◽

Expectation Values ◽

Epoxidation Of Alkenes

ChemInform Abstract: DIASTEREOMERIC TRANSITION STATES. HIGH AND LOW ENERGY REACTION PATHWAYS IN THE COPE REARRANGEMENT

Chemischer Informationsdienst ◽

10.1002/chin.197818092 ◽

1978 ◽

Vol 9 (18) ◽

Author(s):

K. J. SHEA ◽

R. B. PHILLIPS

Keyword(s):

Transition States ◽

Low Energy ◽

Reaction Pathways ◽

Cope Rearrangement ◽

Energy Reaction