Total and Local Quadratic Indices of the Molecular Pseudographs Atom Adjacency Matrix Applications to the Prediction of Physical Properties of Organic Compounds 英文参考文献.docVIP

Molecules 2003, 8, 687-726 molecules ISSN 1420-3049 Total and Local Quadratic Indices of the Molecular Pseudograph’s Atom Adjacency Matrix: Applications to the Prediction of Physical Properties of Organic Compounds. Yovani Marrero Ponce * Department of Pharmacy, Faculty of Chemical-Pharmacy and Department of Drug Design, Bioactive Chemical Center. Central University of Las Villas, Santa Clara, 54830, Villa Clara, Cuba. Fax: (+53)- 42-281130, 281455; Telephone: (+53)-42-281192/281473 * To whom correspondence should be addressed: E-mail: yovanimp@.cu; ymarrero77@yahoo.es Received: 17 June 2003; in revised form: 29 July 2003 / Accepted: 3 August 2003 / Published: 15 August 2003 Abstract: A novel topological approach for obtaining a family of new molecular descriptors is proposed. In this connection, a vector space E (molecular vector space), whose elements are organic molecules, is defined as a “direct sum” of different ? i spaces. In this way we can represent molecules having a total of i atoms as elements (vectors) of the vector spaces ? i (i=1, 2, 3,..., n; where n is number of atoms in the molecule). In these spaces the components of the vectors are atomic properties that characterize each kind of atom in particular. The total quadratic indices are based on the calculation of mathematical quadratic forms. These forms are functions of the k-th power of the molecular pseudograph’s atom adjacency matrix (M). For simplicity, canonical bases are selected as the quadratic forms’ bases. These indices were generalized to “higher analogues” as number sequences. In addition, this paper also introduces a local approach (local invariant) for molecular quadratic indices. This approach is based mainly on the use of a local matrix [M k (G, FR)]. This local matrix is obtained from the k-th (G, FR) includes the elements of the power (M (G