Experimental and quantum chemical studies of the electronic absorption spectra of pyrimidine derivatives

Al-Resayes, 1998, MNDO optimized molecular geometries of some pyrimidine and purine derivatives, J. Ind. Chem. Soc., 75, 506 Biswas, 1997, J. Phys. Chem. A, 101, 5555, 10.1021/jp970312x Biswas, 2000, J. Phys. Chem. A, 104, 2734, 10.1021/jp9929263 Boesch, 1999, J. Phys. Chem., 99, 8125, 10.1021/j100020a040 Bogunovic, 2000, J. Serb. Chem. Soc., 65, 371, 10.2298/JSC0006371B Buyukmurat, 2003, J. Mol. Struct., 533, 10.1016/S0022-2860(02)00674-9 Carthy, 1997, Competition between H-bonded and stacked dimers of pyrimidine: IR and theoretical ab-initio study, Mol. Phys., 91, 513, 10.1080/002689797171409 Chandra, 2004, J. Phys. Chem. A, 108, 9593, 10.1021/jp040206c Clark, 1965, J. Am. Chem. Soc., 87, 11, 10.1021/ja01079a003 Del-Bene, J., Jaffe, H.H., 1968. J. Chem. Phys., 48, 1807 and 1968, 49, 1221. Friedemann, 2003, J. Mol. Struct. (THEOCHEM), 630, 275, 10.1016/S0166-1280(03)00174-X Frisch, M.J., et al., Gaussian 94 (Rev. E.3) Gaussian Inc., Pittsburgh, PA, 1995. Graindourze, 1991, J. Mol. Struct., 243, 37, 10.1016/0022-2860(91)87025-D Haranczyk, 2005, J. Phys. Chem. B, 109, 13383, 10.1021/jp050246w Hasanein, 2007, Ab initio and DFT calculations on 2-aminopyrimidine, 2-amino-4,6-dichloropyrimidine, and their dimers, Bull. Chem. Soc. Jpn., 80, 307, 10.1246/bcsj.80.307 Hasanein, 2011, DFT calculations of amine-imine tautomerism in some pyrimidine derivatives and their 1:1 and 1:2 complexes with water, Int. J. Quantum Chem., 111, 3993, 10.1002/qua.22739 Hasanein, 2004, Spectral studies on some pyrimidine derivatives, J. Solution Chem., 33, 1481, 10.1007/s10953-004-1407-7 Houben, 1997, J. Mol. Struct., 397 Kirkwood, 1934, J. Chem. Phys., 2, 351, 10.1063/1.1749489 Kitamura, 2005, Amino–imino tautomerization reaction of the 4-aminopyrimidine – acetic acid system, Spectrochim. Acta A, 62, 1157, 10.1016/j.saa.2005.04.008 Kobayashi, 1998, A CCSD(T) study of the relative stabilities of cytosine tautomers, J. Phys. Chem., 102A, 10813, 10.1021/jp9829546 Kwiatkowski, 1996, J. Phys. Chem., 100, 941, 10.1021/jp9514640 Leszczynski, 1998, The potential energy surface of guanine is not flat: an ab initio study with large basis sets and higher order electron correlation contributions, J. Phys. Chem., 102A, 2357, 10.1021/jp972950l Maes, 1992, Vibrat. Spectrosc., 3, 121, 10.1016/0924-2031(92)80005-M Maes, 1991, J. Mol. Struct., 248, 89, 10.1016/0022-2860(91)85005-N McRae, 1957, J. Chem. Phys., 61, 562, 10.1021/j150551a012 Miles, 1969, J. Am. Chem. Soc., 91, 824, 10.1021/ja01032a005 Mohandas, 1997, J. Phys. Chem., 101, 4449, 10.1021/jp9701597 Monshi, 1997, Excited states dipole moments from solvent shift methods and MO calculations, Spectrochim. Acta, 53, 2669, 10.1016/S1386-1425(97)00158-3 Munesada, 1987, Structures of pyrimidine derivatives produced by condensation of ethyl cyanoacetate with methylguanidine. Evidence for the presence of an imino tautomer, J. Org. Chem., 52, 5655, 10.1021/jo00235a003 Murrel, 1972 Nikitina, 1995, Int. J. Quantum Chem., 29, 161, 10.1002/qua.560560817 Podolyan, 2000, An ab initio post-Hartree-Fock comparative study of 5-azacytosine and cytosine and their dimers with guanine, J. Phys. Chem., 104A, 9964, 10.1021/jp0015271 Reichardt, 1965, Angew. Chem., Int. Ed. Engl., 4, 29, 10.1002/anie.196500291 Rich, 1960, J. Am. Chem. Soc., 82, 6197, 10.1021/ja01508a057 Smets, 1994, J. Mol. Struct., 318, 37, 10.1016/0022-2860(93)07901-8 Šponer, 2000, Interaction energies of hydrogen-bonded formamide dimer, formamidine dimer, and selected DNA base pairs obtained with large basis sets of atomic orbitals, J. Phys. Chem. A, 104, 4592, 10.1021/jp9943880 Sponer, 1996, Nature of nucleic acid-base stacking: nonempirical ab initio and empirical potential characterization of 10 stacked base dimers. Comparison of stacked and H-bonded base pairs, J. Phys. Chem., 100, 5590, 10.1021/jp953306e Stepanian, 1999, J. Phys. Chem. A, 103, 4404, 10.1021/jp984457v Ten, 2004, J. Appl. Spectrosc., 71, 703, 10.1007/s10812-005-0001-0 Walden, 1996, J. Phys. Chem., 100, 1530, 10.1021/jp951838p Wheeler, 1999, J. Phys. Chem. A, 103, 4101, 10.1021/jp990166q Wong, 1996, Chem. Phys. Lett., 256, 391, 10.1016/0009-2614(96)00483-6 Yekeler, 2005, J. Mol. Struct. (THEOCHEM), 713, 201, 10.1016/j.theochem.2004.09.031