Theoretical Investigation of 6-(3,3,4,4,4-Pentafluoro-2-Hydroxy-1-Butenyl)-2,4-Dimethoxy-Pyrimidine Molecule
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[1] C. Sridevi,et al. Structural, vibrational, electronic, NMR, NLO and reactivity analyses of (3Z)-3-(2-oxo-2-phenylethylidene)-1,3-dihydro-2H-indol-2-one (OPEDI) by ab initio HF and DFT calculations. , 2013, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.
[2] A. Alparone. Linear and nonlinear optical properties of nucleic acid bases , 2013 .
[3] G. Shanthi,et al. Tautomeric stability, vibrational, electronic, NBO, and NMR analyses of N-[acetylamino-(3-nitrophenyl)methyl]-acetamide (ANPMA) by ab initio HF and DFT calculations , 2012 .
[4] O. Büyükgüngör,et al. Quantum-chemical, spectroscopic and X-ray diffraction studies of (E)-2-[(2-Bromophenyl)iminomethyl]-4-trifluoromethoxyphenol. , 2012, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.
[5] A. Alparone. Ionization energy and electron affinity of oligoglycines: a CAM-B3LYP density functional theory study , 2012, Monatshefte für Chemie - Chemical Monthly.
[6] D. Avcı,et al. Calculated on 1H and 13C NMR chemical shifts of 2,4‐difluorobenzaldehyde isonicotinoylhydrazone and 2,3‐dichlorobenzaldehyde isonicotinoylhydrazone with GIAO, IGAIM, and CSGT models , 2009 .
[7] V. Mukherjee,et al. FTIR and Raman spectra, DFT and normal coordinate computations of 2,4,5- and 2,4,6-tri-fluoroanilines. , 2009, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.
[8] J. Plavec,et al. Synthesis and structural characterization of the C-6 fluoroalkylated pyrimidine derivatives , 2009 .
[9] D. Avcı,et al. Effects of different GIAO and CSGT models and basis sets on 2-aryl-1,3,4-oxadiazole derivatives , 2009 .
[10] L. Radom,et al. An evaluation of harmonic vibrational frequency scale factors. , 2007, The journal of physical chemistry. A.
[11] K. Pavelić,et al. Novel C-6 fluorinated acyclic side chain pyrimidine derivatives: synthesis, (1)H and (13)C NMR conformational studies, and antiviral and cytostatic evaluations. , 2007, Journal of medicinal chemistry.
[12] A. Buckingham. Permanent and Induced Molecular Moments and Long‐Range Intermolecular Forces , 2007 .
[13] E. De Clercq,et al. Antiviral and Cytostatic Evaluation of the Novel 6-acyclic Chain Substituted Thymine Derivatives , 2005, Antiviral Chemistry & Chemotherapy.
[14] J. Chocholousová,et al. First local minimum of the formic acid dimer exhibits simultaneously red-shifted O?H?O and improper blue-shifted C?H?O hydrogen bonds , 2004 .
[15] Peter Politzer,et al. The fundamental nature and role of the electrostatic potential in atoms and molecules , 2002 .
[16] C. Wurth,et al. Synthesis, Kinetics, and Molecular Docking of Novel 9-(2- Hydroxypropyl)purine Nucleoside Analogs as Ligands of Herpesviral Thymidine Kinases , 2002 .
[17] J. Dobrowolski,et al. Potential energy distribution (PED) analysis of DFT calculated IR spectra of the most stable Li, Na, and Cu(I) diformate molecules , 2001 .
[18] P. Jørgensen,et al. The electronic spectrum of pyrrole , 1999 .
[19] A. Mai,et al. Dihydro(alkylthio)(naphthylmethyl)oxopyrimidines: novel non-nucleoside reverse transcriptase inhibitors of the S-DABO series. , 1997, Journal of medicinal chemistry.
[20] C. Spears,et al. Palladium-catalysed synthesis of some biologically active 5, 6-disubstituted uracils , 1996 .
[21] T. Kulikowski. Structure-activity relationships and conformational features of antiherpetic pyrimidine and purine nucleoside analogues. A review , 1994, Pharmacy World and Science.
[22] E. De Clercq,et al. Human immunodeficiency virus type 1 drug-resistance patterns with different 1-[(2-hydroxyethoxy)methyl]-6-(phenylthio)thymine derivatives. , 1993, Molecular pharmacology.
[23] Todd A. Keith,et al. Topological analysis of magnetically induced molecular current distributions , 1993 .
[24] Todd A. Keith,et al. Calculation of magnetic response properties using a continuous set of gauge transformations , 1993 .
[25] A. Becke. Density-functional thermochemistry. III. The role of exact exchange , 1993 .
[26] Todd A. Keith,et al. Calculation of magnetic response properties using atoms in molecules , 1992 .
[27] R. T. Walker,et al. Highly potent and selective inhibition of human immunodeficiency virus type 1 by a novel series of 6-substituted acyclouridine derivatives. , 1991, Molecular pharmacology.
[28] Peter Pulay,et al. Efficient implementation of the gauge-independent atomic orbital method for NMR chemical shift calculations , 1990 .
[29] L. Curtiss,et al. Intermolecular interactions from a natural bond orbital, donor-acceptor viewpoint , 1988 .
[30] Parr,et al. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. , 1988, Physical review. B, Condensed matter.
[31] R. Pearson,et al. Absolute electronegativity and hardness correlated with molecular orbital theory. , 1986, Proceedings of the National Academy of Sciences of the United States of America.
[32] Frank Weinhold,et al. Natural bond orbital analysis of near‐Hartree–Fock water dimer , 1983 .
[33] K. Fukui,et al. Role of frontier orbitals in chemical reactions. , 1982, Science.
[34] C. Bethea,et al. Molecular hyperpolarizabilities determined from conjugated and nonconjugated organic liquids , 1974 .
[35] R. Ditchfield,et al. Self-consistent perturbation theory of diamagnetism , 1974 .
[36] R. S. Mulliken. Electronic Population Analysis on LCAO–MO Molecular Wave Functions. I , 1955 .
[37] T. Row,et al. Evaluation of the interchangeability of C–H and C–F groups: insights from crystal packing in a series of isomeric fluorinated benzanilides , 2008 .
[38] Clark R. Landis,et al. Valency and Bonding: A Natural Bond Orbital Donor-Acceptor Perspective , 2005 .
[39] A. Becke. Density-functional thermochemistry. , 1996 .
[40] D. Burland,et al. Optical Nonlinearities In Chemistry: Introduction , 1994 .
[41] M. Delfini,et al. Proton and carbon nuclear magnetic resonance study on some n- and o-acyl derivatives of monohydroxypyridines , 1984 .
[42] B. Buckley. The Theory of Electron-Molecule Collisions , 1980 .
[43] Ian Fleming,et al. Frontier Orbitals and Organic Chemical Reactions , 1977 .