Steric effects on the Singlet–Triplet Energy Gaps of Seven Membered Ring silylenes, R2C6H6Si

Authors

  • E. Abolfathi -
  • E. Vessally -
  • M. Nikoorazm -
Abstract:

With the aim of recognizing the steric effects on the silylenic R2C6H6Si structures, DFT calculationsare carried out on 8 structures of R2C6H6Si (where R is hydrogen (H), methyl (Me), isopropyl (i-pro),and tert-butyl (tert-Bu)). These species are at either triplet (t) or singlet (s) states. Singlet–tripletenergy separations ( Me (20.32) > t-Bu (15.92).all singlet states of R2C6H6Si, are more stable than theircorresponding triplet states. linear correlations are encountered between the LUMO–HOMO energygaps of the singlet(stable) states of R2C6H6Si compounds, and their corresponding singlet–tripletenergy separations are calculated at B3LYP/6-311++G∗∗ level of theory. Other geometricalparameters such as bond angles, dihedral angles, bond lengths, NBO charge at atoms, dipolemoments (D), (HOMO), (LUMO), chemical hardness (F), chemical potential (G), electrophilicity (H)and the maximum amount of electronic charge,

Upgrade to premium to download articles

Sign up to access the full text

Already have an account?login

similar resources

steric effects on the singlet–triplet energy gaps of seven membered ring silylenes, r2c6h6si

with the aim of recognizing the steric effects on the silylenic r2c6h6si structures, dft calculationsare carried out on 8 structures of r2c6h6si (where r is hydrogen (h), methyl (me), isopropyl (i-pro),and tert-butyl (tert-bu)). these species are at either triplet (t) or singlet (s) states. singlet–tripletenergy separations ( me (20.32) > t-bu (15.92).all singlet states of r2c6h6si, are more st...

full text

the effects of error correction methods on pronunciation accuracy

هدف از انجام این تحقیق مشخص کردن موثرترین متد اصلاح خطا بر روی دقت آهنگ و تاکید تلفظ کلمه در زبان انگلیسی بود. این تحقیق با پیاده کردن چهار متد ارائه اصلاح خطا در چهار گروه، سه گروه آزمایشی و یک گروه تحت کنترل، انجام شد که گروه های فوق الذکر شامل دانشجویان سطح بالای متوسط کتاب اول passages بودند. گروه اول شامل 15، دوم 14، سوم 15 و آخرین 16 دانشجو بودند. دوره مربوطه به مدت 10 هفته ادامه یافت و د...

15 صفحه اول

on the effects of pictorial clues on the efl learners listening comprehension development

the following null hypothesis was proposed: there is no significant difference between the efl students listening comprehension development receiving pictorial cues and those receiving no cuse. to test the null hypothesis, 52 male and femal freshmen students of medicine studing at iran university of medical scinces were randomly selected from a total population of 72 students. to ensure that th...

15 صفحه اول

Singlet-triplet energy gaps in fluorine-substituted methylenes and silylenes

We report singlet and triplet state splittings (I:J.EsT) for fluorine-substituted methylenes and silylenes using dissociation-consistent configuration interaction (CI) (based on generalized valence bond wave functions). These relatively simple CI calculations emphasize correlation consistency between the singlet and triplet states. Values of I:J.Esr for CH2, CF2, SiH2, and SiF2 are in excellent...

full text

the effects of changing roughness on the flow structure in the bends

flow in natural river bends is a complex and turbulent phenomenon which affects the scour and sedimentations and causes an irregular bed topography on the bed. for the reason, the flow hydralics and the parameters which affect the flow to be studied and understand. in this study the effect of bed and wall roughness using the software fluent discussed in a sharp 90-degree flume bend with 40.3cm ...

the effects of planning on accuracy and complexity of iranian efl students’ written narrative task performance

this study compared the different effects of form-focused guided planning vs. meaning-focused guided planning on iranian pre-intermediate students’ task performance. the study lasted for three weeks and concentrated on eight english structures. forty five pre-intermediate iranian students were randomly assigned to three groups of guided planning focus-on-form group (gpfg), guided planning focus...

15 صفحه اول

My Resources

Save resource for easier access later

Save to my library Already added to my library

{@ msg_add @}


Journal title

volume 12  issue 1

pages  11- 17

publication date 2015-04-01

By following a journal you will be notified via email when a new issue of this journal is published.

Hosted on Doprax cloud platform doprax.com

copyright © 2015-2023