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Original scientific paper

Why is the Topological Approach in Chemistry so Successful?

Horst Bögel ; Institute of Physical Chemistry (Merseburg), Martin Luther University of Halle, D-06099 Halle, Germany
Jörg Dettmann ; Institute of Physical Chemistry (Merseburg), Martin Luther University of Halle, D-06099 Halle, Germany
Milan Randić ; Department of Mathematics and Computer Science, Drake University, Des Moines, IA 50311, USA

Fulltext: english, pdf (16 MB) pages 827-840 downloads: 121* cite
APA 6th Edition
Bögel, H., Dettmann, J. & Randić, M. (1997). Why is the Topological Approach in Chemistry so Successful?. Croatica Chemica Acta, 70 (3), 827-840. Retrieved from https://hrcak.srce.hr/135650
MLA 8th Edition
Bögel, Horst, et al. "Why is the Topological Approach in Chemistry so Successful?." Croatica Chemica Acta, vol. 70, no. 3, 1997, pp. 827-840. https://hrcak.srce.hr/135650. Accessed 18 Apr. 2021.
Chicago 17th Edition
Bögel, Horst, Jörg Dettmann and Milan Randić. "Why is the Topological Approach in Chemistry so Successful?." Croatica Chemica Acta 70, no. 3 (1997): 827-840. https://hrcak.srce.hr/135650
Harvard
Bögel, H., Dettmann, J., and Randić, M. (1997). 'Why is the Topological Approach in Chemistry so Successful?', Croatica Chemica Acta, 70(3), pp. 827-840. Available at: https://hrcak.srce.hr/135650 (Accessed 18 April 2021)
Vancouver
Bögel H, Dettmann J, Randić M. Why is the Topological Approach in Chemistry so Successful?. Croatica Chemica Acta [Internet]. 1997 [cited 2021 April 18];70(3):827-840. Available from: https://hrcak.srce.hr/135650
IEEE
H. Bögel, J. Dettmann and M. Randić, "Why is the Topological Approach in Chemistry so Successful?", Croatica Chemica Acta, vol.70, no. 3, pp. 827-840, 1997. [Online]. Available: https://hrcak.srce.hr/135650. [Accessed: 18 April 2021]

Abstracts
Graph theory has been used in chemistry to describe molecular structures, chemical reactions, and it has been particularly widely used in studies of the structure property relationship. On the other hand, the quantum mechanical approach to the molecular structure also leads to expressions that offer descriptions of molecular properties. Little effort was made in the past to combine the two approaches and investigate how an approximate description of molecular properties relates to the electronic structure of chemical compounds as computed from the quantum chemical stand point.
We present a graph theoretical scheme for calculation of the heat of formation of saturated compounds, based on quantum mechanically calculated atomic charges.

Hrčak ID: 135650

URI
https://hrcak.srce.hr/135650

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