Chemistry & Chemical Technology. – 2009. – Vol. 3, No. 1

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The scientific-technical journal

It is the scientific-technical journal in English in Ukraine discussing actual problems of chemistry and chemical technology. Compared with other chemical journals Ch&ChT is publishing materials of both theoretical and practical values in such fields as analytical, general organic, physical and inorganic chemistry; chemistry of high molecular compounds; materials science and engineering; chemical kinetics and catalysis; technology of inorganic substances; technology of organic synthesis products; chemical technology of processing of combustible minerals; processes and apparatus of chemical and food productions; biotechnology and ecology.

Chemistry & Chemical Technology : [the scientific-technical journal] / Lviv Polytechnic National University ; editor-in-chief M. Bratychak. – Lviv : Publishing House of Lviv Polytechnic National University, 2009. – Volume 3, number 1. – P. 1–81, X : ill.

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Author: search.filters.author.Anuj, KumarSubject: search.filters.subject.density of states

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    A study of vibrational dynamics of poly (α-N-butyl-β-L-aspartate) (PANBLA)
    (Publishing House of Lviv Polytechnic National University, 2009) Mahendra, Singh; Anuj, Kumar; Naresh, Kumar; Poonam, Tandon; Vishwambhar, Dayal Gupta
    Poly(α-N-butyl-β-L-aspartate) (PANBLA) is nylon-3 derivative in which an alcoxycarbonyl group has been stereoregularly attached to b-carbon of the repeating unit. Like poly(a-isobutyl-b-L-aspartate) (PAIBLA) exists in two helical forms, namely hexagonal form (13/4 helix) and tetragonal form (4/1 helix), were characterized by Xray diffraction. The hexagonal form appears to be poorly crystalline and it could not be obtained well oriented. On the other hand tetragonal form turns to be highly crystalline. Both molecular mechanics calculations and the linked-atom least square (LALS) methodology using X-ray diffraction data have revealed that an antiparallel packing of 13/4 helices with a right handed (2R) scheme of hydrogen bonds is most favourable for hexagonal form of PANBLA. Regarding tetragonal form the above techniques favour a parallel arrangement of 4/1 helices according to right handed 4R model. IR dichroism studies also support the above results. Although the vibrational dynamics of both forms of PAIBLA has been studied, no such study has been performed for PANBLA. In the present communication the vibrational dynamics of PANBLA in tetragonal form (4/1 helix) has been studied through the dispersion of normal modes. The effect of side chain nature on the dynamical behaviour has also been analyzed. Apart from detailed assignments of modes, various characteristic features of dispersion curves have been explained as arising due to internal symmetry in energy momentum space. Finally, the density of states has been used to calculate heat capacity of this polymer. Вивчено полі(α-N-бутил-β-L-аспарта) (PANBLA), який є похідною Найлону-3, і в якому алкоксикарбонільна група стереорегулярно приєднана до β-вуглецю у ланці що повторюється. Аналогічно полі(α-N-бутил-β-L-аспарта) (PANBLA), досліджуваний полімер який існує в двох спіральних формах, а саме в гексагональній (13/4 спіралі) і тетрагональній (4/1 спіралі) був охарактеризований рентген-дифракцією. В роботі приведені результати досліджень динаміки коливань PANBLA в тетрагональній формі (4/1 спіралі) за допомогою дисперсії власних коливань. Крім детального опису власних коливань, пояснено характеристичні особливості дисперсійних кривих завдяки інтервальній симетрії в енергії імпульсного простору. Густину стану використовували для розрахунку теплоємності полімеру.