Cyeloaddition Reactions Between C30 and Huta- 1,3 -diene An ab initio Study

نویسندگان

  • Hajar Mohammadzadeh Bahar -
  • Seeid Abedini Khorrami -
  • Shahram Moradi -
چکیده مقاله:

Cycloaddition reaction between C30 and hula-I, 3-diene was studied within the Snimework of AM I (RHF)level. The reaction involving the double bond between two hexagons and a hexagon and a pentagon, as wellas the cycloaddition products followed by disrotatory ogs s electrocyclic ring openings were considered.Thermodynamics parameters and stability energy and innsation state are evaluated in three Valence isomers

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

cyeloaddition reactions between c30 and huta- 1,3 -diene an ab initio study

cycloaddition reaction between c30 and hula-i, 3-diene was studied within the snimework of am i (rhf)level. the reaction involving the double bond between two hexagons and a hexagon and a pentagon, as wellas the cycloaddition products followed by disrotatory ogs s electrocyclic ring openings were considered.thermodynamics parameters and stability energy and innsation state are evaluated in thre...

متن کامل

Ab Initio Study of Conformational and Configurational Properties of 1, 3- Diazacyclohepta-1, 2-diene and 1, 3-Diazacycloocta-1, 2-diene

Ab initio calculations at HF/6-31G* level of theory for geometry optimization and MP2/6-31G*//HF/6-31G* for a single point total energy calculation are reported for the importantenergy-minimum conformations and transition-state geometries of 1, 3-diazacyclohepta-1, 2-diene (2) and 1, 3-diazacycloocta-1, 2-diene (3). The C2 symmetric twist-chair (2-TC)conformation of 2 is calculated to be 7.4 kJ...

متن کامل

SurfKin: An ab initio kinetic code for modeling surface reactions

In this article, we describe a C/C++ program called SurfKin (Surface Kinetics) to construct microkinetic mechanisms for modeling gas-surface reactions. Thermodynamic properties of reaction species are estimated based on density functional theory calculations and statistical mechanics. Rate constants for elementary steps (including adsorption, desorption, and chemical reactions on surfaces) are ...

متن کامل

The Electronic and Optical Properties of ‎Pristine, Fluorinated and Chlorinated ‎Pentacene Molecules: An ab-initio Study

   In This research the effect of fluorine and chlorine substituents on the electronic and opticalproperties of pentacene molecule have been investigated based on density functional theory as implemented in SIESTA code. The results show thatthe full replacement of hydrogen atoms with fluorine and chlorine in pentacene molecule, leads to ...

متن کامل

Ab initio Study of Simple Mg-Ene Reactions of Propenyl Magnesium Halides and Ethylene (Type-I Intermolecular Reaction)

The insertion of an olefinic C=C bond into a metal-carbon bond is of potential interest as a preparativeroute to new products and as results of C-C coupling reactions to organic compounds. The allyl compoundsof Mg, react with an olefin by inversion of the allyl group via a six center transition state. These precyclicreactions may be one of the most important classes of organic reactions. The re...

متن کامل

an investigation about the relationship between insurance lines and economic growth; the case study of iran

مطالعات قبلی بازار بیمه را به صورت کلی در نظر می گرفتند اما در این مطالعه صنعت بیمه به عنوان متغیر مستفل به بیمه های زندگی و غیر زندگی شکسته شده و هم چنین بیمه های زندگی به رشته های مختلف بیمه ای که در بازار بیمه ایران سهم قابل توجهی دارند تقسیم میشود. با استفاده از روشهای اقتصاد سنجی داده های برای دوره های 48-89 از مراکز ملی داده جمع آوری شد سپس با تخمین مدل خود بازگشتی برداری همراه با تعدادی ...

15 صفحه اول

منابع من

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

ذخیره در منابع من قبلا به منابع من ذحیره شده

{@ msg_add @}


عنوان ژورنال

دوره 6  شماره 3

صفحات  11- 14

تاریخ انتشار 2009-11-01

با دنبال کردن یک ژورنال هنگامی که شماره جدید این ژورنال منتشر می شود به شما از طریق ایمیل اطلاع داده می شود.

میزبانی شده توسط پلتفرم ابری doprax.com

copyright © 2015-2023