Natural Bond Orbital (NBO) Population Analysis of 1-Azanapthalene-8-ol

• Authors: Rubarani Gangadharan , S. Sampath Krishnan
• Languages of publication: EN

Abstracts

EN

The molecular structure of 1-azanapthalene-8-ol was calculated by the B3LYP density functional model with 6-31G(d,p) basis set by Gaussian program. The results from natural bond orbital analysis have been analyzed in terms of the hybridization of atoms and the electronic structure of the title molecule. The stability of the molecule arising from hyper conjugative interactions, charge delocalization has been analyzed using natural bond orbital analysis. The electron density based local reactivity descriptors such as the Fukui functions were calculated. The dipole moment (μ) and polarizability (α), anisotropy polarizability (Δ α) and first order hyperpolarizability (β_{tot}) of the molecule have been reported.

Keywords

EN

33.20.Tp; 31.15.Ae; 31.15.Ar; 31.15.Ew

Discipline

• 33.20.Tp: Vibrational analysis

• Publisher: Institute of Physics, Polish Academy of Sciences
• Journal: Acta Physica Polonica A
• Year: 2014
• Volume: 125
• Issue: 1
• Pages: 18-22

Dates

published

2014-01

received

2013-07-02

(unknown)

2013-11-22

Contributors

author

Rubarani Gangadharan

• Department of Physics, Rajalakshmi Engineering College, Chennai 602105, India

author

S. Sampath Krishnan

• Department of Applied Physics, Sri Venkateswara College of Engineering, Chennai 602105, India

References

• [1] G. Collin, H. Höke, doi: 10.1002/14356007.a22_465, Ullmann's Encyclopedia of Industrial Chemistry, Wiley-VCH, Weinheim 2005
• [2] J.P. Phillips, doi: 10.1021/cr.5008a003, Chem. Rev. 56, 27 (1956)
• [3] '8-Hydroxyquinoline', doi: 10.3732/ajb.89.5.777, Medical Dictionary Online, 2002
• [4] R. Katakura, Y. Koide, doi: 10.1021/ic060594s, Inorg. Chem. 45, 5730 (2006)
• [5] K.G. Stone, L. Friedman, doi: 10.1021/ja 0119a005, J. Am. Chem. Soc. 69, 209 (1947)
• [6] M. Santo, R. Cattana, J.J. Silber, doi: 10.1016/s1386-1425(00)00478-9, Spectrochim. Acta A 57, 1541 (2001)
• [7] C. Reichardt, doi: 10.1002/3527601791, Solvents and Solvent Effects in Organic Chemistry, 3rd ed., Wiley-VCH Verlag Weinheim 2003
• [8] M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Suzerain, M.A. Robb, J.R. Cheeseman Jr., J.A. Montgomery, T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez, J.A. Pople, Gaussian 03, Revision A.I, Gaussian, Inc, Pittsburgh (PA) 2003
• [9] P.C.HAriharan, J.A. Pople, doi: 10.1007/BF00533485, Theor. Chim. Acta 28, 213 (1973)
• [10] P.C. Hariharan, J.A. Pople, doi: 10.1080/00268977400100171, Mol. Phys. 27, 209 (1974)
• [11] A.D. Becke, doi: 10.1063/1.464913, J. Chem. Phys. 98, 5648 (1993)
• [12] A.E. Reed, L.A. Curtiss, F. Weinhold, doi: 10.1021/cr00088a005, Chem. Rev. 88, 899 (1988)
• [13] E.D. Glendening, A.E. Reed, J.E. Carpenter, F. Weinhold, doi: 10.1021/ja980917m, J. Am. Chem. Soc. 120, 12051 (1998)
• [14] I. Sidir, Y.G. Sidir, M. Kumalar, E. Tasal, doi: 10.1016/J.Mol.strc.2009.11.023, J. Mol. Struct. 134, 964 (2010)
• [15] K. Jug, Z.B. Maksic, in: doi: 10.1007/978-3-642-58179-3_7, Theoretical Model of Chemical Bonding, Ed. Z.B. Maksic, Part 3, Springer, Berlin 1991, p. 29, p. 233
• [16] S. Fliszar, doi: 10.1007/978-1-4612-5575-8, Charge Distributions and Chemical Effects, Springer, New York 1983
• [17] L.X. Hong, L.X. Ru, Z.X. Zhou, doi: 10.1016/j.comptc.2011.05.010, Comput. Theor. Chem. 969, 27 (2011)
• [18] M. Snehalatha, C. Ravikumar, I. Hubert Joe, N. Sekar, V.S. Jayakumar, doi: 10.1016/j.saa.2008.11.017, Spectrochim. Acta 72A, 654 (2009)
• [19] C. James, A. Amal Raj, R. Reghunathan, I.H. Joe, V.S. Jayakumar, doi: 10.1002/jrs.1554, J. Raman Spectrosc. 37, 138 (2006)
• [20] J. Liu, Z. Chen, S. Yuan, J. Zhejiang, doi: 10.1631/jzus.2005.B0584, Univ. Sci. B 6, 584 (2005)
• [21] S. Sebastin, N. Sundaraganesan, doi: 10.1186/1752-153X-4-12, Spectrochim. Acta A 75, 941 (2010)
• [22] P. Kolandaivel, G. Praveen, P. Selvarengan, doi: 10.1007/BF02708366, J. Chem. Sci. 117, 591 (2005)
• [23] R.K. Roy, K. Hirao, S. Krishnamurthy, S. Pal, doi: 10.1063/1.1386699, J. Chem. Phys. 115, 2901 (2001)
• [24] C.R. Zhang, H.S. Chen, G.H. Wang, Chem. Res. Chin. U 20, 640 (2004)
• [25] Y. Sun, X. Chen, L. Sun, X. Guo, W. Lu, doi: 10.1016/j.cplett.2003.09.115, Chem. Phys. Lett. 38, 397 (2003)
• [26] O. Christiansen, J. Gauss, J.F. Stanton, doi: 10.1063/S0009-2614(99)00358-9, Chem. Phys. Lett. 305, 147 (1999)

Identifiers

DOI

10.12693/APhysPolA.125.18