topological relationship between one-dimensional box model and randić indices in linear simple conjugated polyenes

نویسندگان

avat (arman) taherpour

fatemeh shafiei

چکیده

the alternative double bonds and conjugation in the polyene compounds are one of the main properties in these compounds. each carbon-carbon bonds in a polyene compound along the chain has appreciable double-bond character. the p-electrons are therefore not localized but are relatively free to move throughout the entire carbon skeleton as an one-dimensional box. the skeleton be considered as a roughly uniform region of low potential bounded at the ends of the polyene by regions of infinitely high potential. graph theory provides the useful natural mathematical frameworks for the quantitative codification of classical chemical bonding ideas. one of the useful indices for examination of structure-property relationship is randić index. some of properties here considered are associated with the molecular orbital method include and λmax, the difference energy level of the homo and lumo orbitals (δe) and the length of the electron moving in carbon skeleton as one-dimensional box in polyene compounds (1-d box model). in this study, the difference of the length of carbon skeleton of polyenes and the length of the electron moving in the carbon skeleton will be discussed. for calculation the λmax of the compounds could use the fieser-kuhn rule. the interesting results of concerning among λmax, δe, the electron moving in carbon skeleton of simple linear polyenes by the use of 1-d box model and the above indices are presented.

برای دانلود باید عضویت طلایی داشته باشید

برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

Topological Relationship Between One-Dimensional Box Model and Randić Indices in Linear Simple Conjugated Polyenes

The alternative double bonds and conjugation in the polyene compounds are one of the main properties in these compounds. Each carbon-carbon bonds in a polyene compound along the chain has appreciable double-bond character. The p-electrons are therefore not localized but are relatively free to move throughout the entire carbon skeleton as an one-dimensional box. The skeleton be considered as a r...

متن کامل

Structural Relationship Between Randić Indices, Adjacency, Distance Matrixes and Molar Absorption Coefficient of Linear Conjugated Polyene Compounds

One of the useful indices in molecular topology is Randić index. The alternative double bonds andconjugation in the polyene compounds are one of the main properties in these compounds. Someof the molecular orbital and structural properties refer to this specialty, such as: molar absorptioncoefficient (εmax) , electrical conductivity and difference energy level of the HOMO and LUMOorbitals, etc....

متن کامل

structural relationship between randić indices, adjacency, distance matrixes and molar absorption coefficient of linear conjugated polyene compounds

one of the useful indices in molecular topology is randić index. the alternative double bonds andconjugation in the polyene compounds are one of the main properties in these compounds. someof the molecular orbital and structural properties refer to this specialty, such as: molar absorptioncoefficient (εmax) , electrical conductivity and difference energy level of the homo and lumoorbitals, etc....

متن کامل

The Structural Relationship Between Topological Indices and Some Thermodynamic Properties

The fact that the properties of a molecule are tightly connected to its structural  characteristics  is one of the fundamental concepts in chemistry. In this connection,  graph theory has been successfully applied in developing some relationships between topological indices and some thermodynamic properties. So ,  a novel method for computing the new descriptors to construct a quantitative rela...

متن کامل

Relationship between topological indices and thermodynamic properties and of the monocarboxylic acids applications in QSPR

Topological indices are the numerical value associated with chemical constitution purporting for correlation of chemical structure with various physical properties, chemical reactivity or biological activity. Graph theory is a delightful playground for the exploration of proof techniques in Discrete Mathematics and its results have applications in many areas of sciences. One of the useful indic...

متن کامل

Charge-transfer complexes of some linear conjugated polyenes.

On adsorption of some electron-acceptor molecules on the solid films of all-trans-beta-carotene, beta-apo-8'-carotenal, astacene and methylbixin a new absorption band appears on the longer-wavelength side of the spectrum in addition to the original bands. The position of this new band is dependent on the electron affinity (EA) of the acceptor molecules, and the intensity of this band increases ...

متن کامل

منابع من

با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید


عنوان ژورنال:
journal of physical & theoretical chemistry

ISSN

دوره 4

شماره 4 2008

کلمات کلیدی
[ ' m o l e c u l a r s t r u c t u r e ' , ' m o l e c u l a r t o p o l o g y ' , ' r a n d i ć i n d e x ' , ' p o l y e n e s ' , 1 , ' d b o x m o d e l ' , ' m a x i m u m w a v e l e n g t h ' ]

میزبانی شده توسط پلتفرم ابری doprax.com

copyright © 2015-2023