Total π-Electron Energy of Conjugated Molecules with Non-bonding Molecular Orbitals
-
Ivan Gutman
Abstract
Lower and upper bounds for the total π-electron energy are obtained, which are applicable to conjugated π-electron systems with non-bonding molecular orbitals (NBMOs). These improve the earlier estimates, in which the number of NBMOs has not been taken into account.
References
[1] L. J. Schaad and B. A. Hess, J. Am. Chem. Soc. 94, 3068 (1972).10.1021/ja00764a030Search in Google Scholar
[2] L. J. Schaad and B. A. Hess, Chem. Rev. 101, 1465 (2001).10.1021/cr9903609Search in Google Scholar
[3] I. Gutman and O. E. Polansky, Mathematical Concepts in Organic Chemistry, Springer Verlag, Berlin 1986, p. 135.10.1007/978-3-642-70982-1_13Search in Google Scholar
[4] A. Graovac, I. Gutman, and N. Trinajstić, Topological Approach to the Chemistry of Conjugated Molecules, Springer Verlag, Berlin 1977.10.1007/978-3-642-93069-0Search in Google Scholar
[5] J. R. Dias, Molecular Orbital Calculations Using Chemical Graph Theory, Springer Verlag, Berlin 1993.10.1007/978-3-642-77894-0Search in Google Scholar
[6] C. A. Coulson, B. O’Leary, and R. B. Mallion, Hückel Theory for Organic Chemists, Academic Press, London 1978.Search in Google Scholar
[7] I. Gutman, S. Radenković, N. Trinajstić, and A. Vodopivec, Z. Naturforsch. 61a, 345 (2006).10.1515/zna-2006-7-806Search in Google Scholar
[8] I. Gutman, G. Indulal, and R. Todeschini, Z. Naturforsch. 63a, 280 (2008).10.1515/zna-2008-5-607Search in Google Scholar
[9] X. Li, Y. Shi, and I. Gutman, Graph Energy, Springer Verlag, New York 2012.10.1007/978-1-4614-4220-2Search in Google Scholar
[10] I. Gutman, Z. Naturforsch. 67a, 403 (2012).10.5560/zna.2012-0027Search in Google Scholar
[11] I. Gutman and K. C. Das, J. Serb. Chem. Soc. 78, 1925 (2013).10.2298/JSC130905092GSearch in Google Scholar
[12] I. Gutman, Chem. Phys. Lett. 24, 283 (1974).10.1016/0009-2614(74)85452-7Search in Google Scholar
[13] I. Gutman and B. Borovićanin, in: Selected Topics on Applications of Graph Spectra (Eds. D. Cvetković, I. Gutman), Math. Inst., Belgrade 2011, p. 137.Search in Google Scholar
[14] H. Kober, Proc. Am. Math. Soc. 59, 452 (1958).10.1090/S0002-9939-1958-0093564-7Search in Google Scholar
[15] D. S. Mitrinović and P. M. Vasić, Analytic Inequalities, Springer Verlag, Berlin 1970.10.1007/978-3-642-99970-3Search in Google Scholar
©2016 by De Gruyter
Articles in the same Issue
- Frontmatter
- Soliton, Breather, and Rogue Wave for a (2+1)-Dimensional Nonlinear Schrödinger Equation
- The Modified Simple Equation Method, the Exp-Function Method, and the Method of Soliton Ansatz for Solving the Long–Short Wave Resonance Equations
- Application of the Reverberation-Ray Matrix to the Non-Fourier Heat Conduction in Functionally Graded Materials
- Rational Solutions for Lattice Potential KdV Equation and Two Semi-discrete Lattice Potential KdV Equations
- Structural, Electronic, Magnetic and Optical Properties of Ni,Ti/Al-based Heusler Alloys: A First-Principles Approach
- Ab Initio Calculations on the Structural, Mechanical, Electronic, Dynamic, and Optical Properties of Semiconductor Half-Heusler Compound ZrPdSn
- Qualitative Behaviour of Generalised Beddington Model
- Studying Nuclear Level Densities of 238U in the Nuclear Reactions within the Macroscopic Nuclear Models
- Total π-Electron Energy of Conjugated Molecules with Non-bonding Molecular Orbitals
- Investigation of Thermal Expansion and Physical Properties of Carbon Nanotube Reinforced Nanocrystalline Aluminum Nanocomposite
- Bistable Bright Optical Spatial Solitons due to Charge Drift and Diffusion of Various Orders in Photovoltaic Photorefractive Media Under Closed-Circuit Conditions
- Application of a Differential Transform Method to the Transient Natural Convection Problem in a Vertical Tube with Variable Fluid Properties
Articles in the same Issue
- Frontmatter
- Soliton, Breather, and Rogue Wave for a (2+1)-Dimensional Nonlinear Schrödinger Equation
- The Modified Simple Equation Method, the Exp-Function Method, and the Method of Soliton Ansatz for Solving the Long–Short Wave Resonance Equations
- Application of the Reverberation-Ray Matrix to the Non-Fourier Heat Conduction in Functionally Graded Materials
- Rational Solutions for Lattice Potential KdV Equation and Two Semi-discrete Lattice Potential KdV Equations
- Structural, Electronic, Magnetic and Optical Properties of Ni,Ti/Al-based Heusler Alloys: A First-Principles Approach
- Ab Initio Calculations on the Structural, Mechanical, Electronic, Dynamic, and Optical Properties of Semiconductor Half-Heusler Compound ZrPdSn
- Qualitative Behaviour of Generalised Beddington Model
- Studying Nuclear Level Densities of 238U in the Nuclear Reactions within the Macroscopic Nuclear Models
- Total π-Electron Energy of Conjugated Molecules with Non-bonding Molecular Orbitals
- Investigation of Thermal Expansion and Physical Properties of Carbon Nanotube Reinforced Nanocrystalline Aluminum Nanocomposite
- Bistable Bright Optical Spatial Solitons due to Charge Drift and Diffusion of Various Orders in Photovoltaic Photorefractive Media Under Closed-Circuit Conditions
- Application of a Differential Transform Method to the Transient Natural Convection Problem in a Vertical Tube with Variable Fluid Properties
