New theoretical three-dimensional molecular indices (weighted holistic invariant molecular (WHIM) descriptors) are defined. They contain information about the whole molecular structure in terms of size, shape, symmetry and atom distribution. These indices are calculated from the (x, y, z) coordinates of a molecule within different weighting schemes in a straight-forward manner and represent a very general approach to describe molecules in a unitary conceptual framework. Their meaning is quite evident and is defined by the same mathematical properties of the algorithm as used for their calculation. In this work further developments of the theory are proposed and the WHIM descriptors are used for modeling properties of poly-aromatic hydrocarbons (PAHs) such as melting point, boiling point and hydrophobicity. The obtained models are quite good and can be easily interpreted in terms of the meaning of WHIM descriptors. © 1995.

Todeschini, R., Gramatica, P., Marengo, E., Provenzani, R. (1995). Weighted Holistic Invariant Molecular descriptors. Part 2. Theory development and applications on modeling physico-chemical properties of PolyAromatic Hydrocarbons (PAH). CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS, 27, 221-229.

Weighted Holistic Invariant Molecular descriptors. Part 2. Theory development and applications on modeling physico-chemical properties of PolyAromatic Hydrocarbons (PAH)

TODESCHINI, ROBERTO;
1995

Abstract

New theoretical three-dimensional molecular indices (weighted holistic invariant molecular (WHIM) descriptors) are defined. They contain information about the whole molecular structure in terms of size, shape, symmetry and atom distribution. These indices are calculated from the (x, y, z) coordinates of a molecule within different weighting schemes in a straight-forward manner and represent a very general approach to describe molecules in a unitary conceptual framework. Their meaning is quite evident and is defined by the same mathematical properties of the algorithm as used for their calculation. In this work further developments of the theory are proposed and the WHIM descriptors are used for modeling properties of poly-aromatic hydrocarbons (PAHs) such as melting point, boiling point and hydrophobicity. The obtained models are quite good and can be easily interpreted in terms of the meaning of WHIM descriptors. © 1995.
Articolo in rivista - Articolo scientifico
WHIM descriptors, PAH, polyaromatic hydrocarbons
English
1995
27
221
229
none
Todeschini, R., Gramatica, P., Marengo, E., Provenzani, R. (1995). Weighted Holistic Invariant Molecular descriptors. Part 2. Theory development and applications on modeling physico-chemical properties of PolyAromatic Hydrocarbons (PAH). CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS, 27, 221-229.
File in questo prodotto:
Non ci sono file associati a questo prodotto.

I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/10281/10313
Citazioni
  • Scopus 125
  • ???jsp.display-item.citation.isi??? ND
Social impact