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Volumn 113, Issue 1, 2009, Pages 170-176

Synthesis, spectroscopy and structure of the parent furoxan (HCNO) 2

Author keywords

[No Author keywords available]

Indexed keywords

CYANIDES; HELIUM; INFRARED SPECTROSCOPY; NITROGEN OXIDES; ORGANIC POLYMERS; QUANTUM CHEMISTRY; SPECTRUM ANALYSIS; SYNTHESIS (CHEMICAL);

EID: 62149089169     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp810066r     Document Type: Article
Times cited : (25)

References (55)
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    • 1969, 25B, 1133.
    • (1969) , vol.25 B , Issue.1133
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    • 49649157275 scopus 로고    scopus 로고
    • Keresztury, G.; Jalsovszky, G. J. Mol. Struct. 1971, 10, 304. Pongor, G. Program Scale 3, Department of Theoretical Chemistry, Eötvös Loránd University, Budapest, Hungary, 1993.
    • Keresztury, G.; Jalsovszky, G. J. Mol. Struct. 1971, 10, 304. Pongor, G. Program Scale 3, Department of Theoretical Chemistry, Eötvös Loránd University, Budapest, Hungary, 1993.
  • 30
    • 62149087617 scopus 로고    scopus 로고
    • MOLPRO, a package of ab initio programs designed by Werner, H.-J. and Knowles, P. J, version 2002. 6
    • MOLPRO, a package of ab initio programs designed by Werner, H.-J. and Knowles, P. J., version 2002. 6.
  • 31
    • 62149117768 scopus 로고    scopus 로고
    • Lischka, H, et al. COLUMBUS, an ab initio electronic structure program, release 5.9.1 2006
    • Lischka, H.; et al. COLUMBUS, an ab initio electronic structure program, release 5.9.1 (2006).
  • 32
    • 62149147920 scopus 로고    scopus 로고
    • Andersson, K. MOLCAS Version 5.4, Dept. of Theor. Chem, Chem. Center, Univ. of Lund, P.O. Box 124, S-221 00 Lund, Sweden, 2002
    • Andersson, K. MOLCAS Version 5.4, Dept. of Theor. Chem., Chem. Center., Univ. of Lund, P.O. Box 124, S-221 00 Lund, Sweden, 2002.
  • 34
    • 62149120443 scopus 로고    scopus 로고
    • CAS(16,16)/cc-pVTZ calculation: Total energy:-335.705019 a.u. Active space: 10 a' and 6 a MOs. Natural occupancies: 1.980 (a), 1.977 (a'), 1.973 (a), 1.969 (a'), 1.960 (a'), 1.956 (a), 1.950 (a'), 1.913 (a, HOMO), 0.116 (a, LUMO), 0.057 (a), 0.047 (a'), 0.040 (a'), 0.028 (a'), 0.022 (a'), 0.006 (a'), 0.005 (a').
    • CAS(16,16)/cc-pVTZ calculation: Total energy:-335.705019 a.u. Active space: 10 a' and 6 a" MOs. Natural occupancies: 1.980 (a"), 1.977 (a'), 1.973 (a"), 1.969 (a'), 1.960 (a'), 1.956 (a"), 1.950 (a'), 1.913 (a", HOMO), 0.116 (a", LUMO), 0.057 (a"), 0.047 (a'), 0.040 (a'), 0.028 (a'), 0.022 (a'), 0.006 (a'), 0.005 (a').
  • 35
    • 0011667757 scopus 로고    scopus 로고
    • 2N-OH 1.446 Å), calculated in this work (B3LYP/6-311++G(2d,2p)) , using Gordy's rule: Gordy, W. J. Phys. Chem. 1947, 15, 305.
    • 2N-OH 1.446 Å), calculated in this work (B3LYP/6-311++G(2d,2p)) , using Gordy's rule: Gordy, W. J. Phys. Chem. 1947, 15, 305.
  • 36
    • 62149142269 scopus 로고    scopus 로고
    • Calculated structure of 1 at the B3LYP/6-311++G(2d,2p) level: N2-O6 = 1.215, O1-N2 = 1.460, N2-C3 = 1.325, C3-C4 = 1.409, C4-N5 = 1.303, N5-O1 = 1.364, C3-H7 = 1.073, C4-H8 = 1.077, O1N206 = 118.6,O1N2C3 = 105.8 N2C3C4 = 107.4, C3C4N5 = 111.7, C4N501 = 107.0, C4C3H7 = 132.3, C3C4H8 = 128.0; total energy = -337.317075 au; dipole moment= 4.01 D; rotational constants: A = 9.7909, B = 4.0298, C = 2.8548 GHz.
    • Calculated structure of 1 at the B3LYP/6-311++G(2d,2p) level: N2-O6 = 1.215, O1-N2 = 1.460, N2-C3 = 1.325, C3-C4 = 1.409, C4-N5 = 1.303, N5-O1 = 1.364, C3-H7 = 1.073, C4-H8 = 1.077, O1N206 = 118.6,O1N2C3 = 105.8 N2C3C4 = 107.4, C3C4N5 = 111.7, C4N501 = 107.0, C4C3H7 = 132.3, C3C4H8 = 128.0; total energy = -337.317075 au; dipole moment= 4.01 D; rotational constants: A = 9.7909, B = 4.0298, C = 2.8548 GHz.
  • 44
    • 62149098173 scopus 로고    scopus 로고
    • BDSHRT is obtained as an average of the Gordy bond orders minus 1, and multiplied by 100.
    • BDSHRT is obtained as an average of the Gordy bond orders minus 1, and multiplied by 100.


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