%0 Journal Article %1 ISI:000257229800006 %A Sasan, Koroush %A Khavasi, Hamid Reza %A Davari, Mehdi D. %C SACHSENPLATZ 4-6, PO BOX 89, A-1201 WIEN, AUSTRIA %D 2008 %I SPRINGER WIEN %J MONATSHEFTE FUR CHEMIE %K IR assignment} initio; n-(2-Pyridylmethyl)-2-pyrazinecarboxamide; spectra; vibrational {ab %N 7 %P 773-780 %R 10.1007/s00706-007-0830-z %T Theoretical and experimental study of molecular structure and vibrational spectra of N-(2-pyridylmethyl)-2-pyrazinecarboxamide %V 139 %X N-(2-Pyridylmethyl)-2-pyrazinecarboxamide was prepared and its crystal structure was investigated by X-ray analysis. The compound crystallizes in the triclinic space group P1 with a = 4.262(3), b = 12.117(9), c = 20.840(18) angstrom, alpha = 91.802(6), beta = 89.834(7), gamma = 91.845(6)angstrom degrees, V = 1075.2(16) angstrom(3), Z = 4, and D = 1.323 Mg/m(3). The structure was solved by direct method and refined to R = 0.0699 and wR (2) = 0.1268 by full matrix anisotropic least-squares method. Using the Hartree-Fock and density functional method (B3LYP) with 6-31G(d) basis set, the molecular geometry and vibrational frequencies of the title compound has been investigated and compared with experimental ones from experimental studies. The optimized bond lengths obtained by RHF method and bond angles obtained by B3LYP method show better agreement with the experimental values. The vibrations computed of the title compound by the RHF and DFT methods are in good agreement with the observed IR spectra data.

@article{ISI:000257229800006, abstract = {{N-(2-Pyridylmethyl)-2-pyrazinecarboxamide was prepared and its crystal structure was investigated by X-ray analysis. The compound crystallizes in the triclinic space group P1 with a = 4.262(3), b = 12.117(9), c = 20.840(18) angstrom, alpha = 91.802(6), beta = 89.834(7), gamma = 91.845(6)angstrom degrees, V = 1075.2(16) angstrom(3), Z = 4, and D = 1.323 Mg/m(3). The structure was solved by direct method and refined to R = 0.0699 and wR (2) = 0.1268 by full matrix anisotropic least-squares method. Using the Hartree-Fock and density functional method (B3LYP) with 6-31G(d) basis set, the molecular geometry and vibrational frequencies of the title compound has been investigated and compared with experimental ones from experimental studies. The optimized bond lengths obtained by RHF method and bond angles obtained by B3LYP method show better agreement with the experimental values. The vibrations computed of the title compound by the RHF and DFT methods are in good agreement with the observed IR spectra data.}}, added-at = {2017-05-10T15:29:29.000+0200}, address = {{SACHSENPLATZ 4-6, PO BOX 89, A-1201 WIEN, AUSTRIA}}, affiliation = {{Khavasi, HR (Reprint Author), Shaheed Beheshti Univ, Dept Chem, Tehran 1983963113, Iran. Sasan, Koroush; Khavasi, Hamid Reza; Davari, Mehdi D., Shaheed Beheshti Univ, Dept Chem, Tehran 1983963113, Iran.}}, author = {Sasan, Koroush and Khavasi, Hamid Reza and Davari, Mehdi D.}, author-email = {{h-khavasi@sbu.ac.ir}}, biburl = {https://www.bibsonomy.org/bibtex/21c91513984a0887488cc3c74cc020f30/hkhavasi}, cited-references = {{BECKE AD, 1993, J CHEM PHYS, V98, P1372, DOI 10.1063/1.464304. BECKE AD, 1988, PHYS REV A, V38, P3098, DOI 10.1103/PhysRevA.38.3098. Bondy CR, 2003, COORDIN CHEM REV, V240, P77, DOI 10.1016/S0010-8545(02)00304-1. Chmielewski MJ, 2005, CHEM-EUR J, V11, P6080, DOI 10.1002/chem.200500232. 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Yakuphanoglu F, 2007, SPECTROCHIM ACTA A, V66, P438, DOI 10.1016/j.saa.2006.03.019. Zhou WQ, 2003, J MOL STRUCT, V655, P405, DOI 10.1016/S0022-2860(03)00283-7. 1995, INT TABLES FOE XRA C.}}, doc-delivery-number = {{320JP}}, doi = {{10.1007/s00706-007-0830-z}}, interhash = {571f68238471998b9e88052fde7a8801}, intrahash = {1c91513984a0887488cc3c74cc020f30}, issn = {{0026-9247}}, journal = {{MONATSHEFTE FUR CHEMIE}}, journal-iso = {{Mon. Chem.}}, keywords = {IR assignment} initio; n-(2-Pyridylmethyl)-2-pyrazinecarboxamide; spectra; vibrational {ab}, keywords-plus = {{DENSITY-FUNCTIONAL THEORY; AB-INITIO CALCULATIONS; NMR CHEMICAL-SHIFT; FORCE-FIELDS; NITRILE HYDRATASE; HARTREE-FOCK; COORDINATION; ABSORPTION; COMPLEXES}}, language = {{English}}, month = {{JUL}}, number = {{7}}, number-of-cited-references = {{41}}, pages = {{773-780}}, publisher = {{SPRINGER WIEN}}, research-areas = {{Chemistry}}, times-cited = {{15}}, timestamp = {2017-05-10T15:29:29.000+0200}, title = {{Theoretical and experimental study of molecular structure and vibrational spectra of N-(2-pyridylmethyl)-2-pyrazinecarboxamide}}, type = {{Article}}, unique-id = {{ISI:000257229800006}}, usage-count-last-180-days = {{0}}, usage-count-since-2013 = {{1}}, volume = {{139}}, web-of-science-categories = {{Chemistry, Multidisciplinary}}, year = {{2008}} }