NMR spectra of Azobenzene-bridged calix [8] arene complexes by ab initio hartree-fock calculations as nanostructure compound

نویسندگان

  • Gomaa Abdelgawad Mohammed Ali Faculty of Industrial Sciences and Technology, University Malaysia Pahang, Gambang, 26300 Kuantan, Malaysia. | Chemistry Department, Faculty of Science, Al‒Azhar University, Assiut, 71524, Egypt.
  • Hamidreza Sadegh West Pomeranian University of Technology, Szczecin, Faculty of Chemical Technology and Engineering, Division of Biomaterials and Microbiological Technologies, Al. Piastow 45, Szczecin, Poland.
  • Masoumeh Sayadian Department of Chemistry, Islamshahr Branch, Islamic Azad University, Islamshahr, Iran.
چکیده مقاله:

Calix[8]arenes of conformational rigid were isolated. The NMR parameters of the structure of calix[8]arenes have been compared. The study of organic structures to form nanoporous materials is well-known in chemistry phenomena to find the crystal form of calix[8]arene as supramolecule. Investigated and compared hydrogen bonding, oxygen and nitrogen atoms effect on calix[8]arene and its complexes were reported at Hartree-Fock (HF) theory by Gaussian 2003 of program package. In this work, the complexing properties of azobenzene-bridged calix[8]arene with alkali earth metal cations has studied. The complexation properties of calix[8]arene were studied by HF method. The complex of the calixarenes showed different properties for the different cations, depending on the cations and the position of the substituent grafted on the ligand.

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

DFT Study of Hydrogen Bonding on Calix[8]arene as Nanostructure Compound

An azobenzene bridge was introduced into the lower (or smaller) rim of p-tert-butylcalix[8]arene to form 1,5-singly bridged calix[8]arene derivatives, respectively. Bridged calix[8]arene of conformationally rigid wereisolated. The stability of the two structures of bridged calix[8]arenes have been compared.The study of organicstructure to form nanoporous structures is a well known in chemistry ...

متن کامل

AB Initio Calculations of NMR Spectra for H20114C9N4 As A New Nanosemiconductor Molecule

BCN compounds have been researched theoretically and experimentally widely. In this paper, weintroduce the theoretical prediction of ternary B-C-N compounds. NMR spectroscopy was employedextensively to study these ternary nanostructures. We discuss the utilization of chemical shiftinformation as well as ab initio calculations of nuclear shielding for H20134C9N4 structuredetermination. We calcul...

متن کامل

dft study of hydrogen bonding on calix[8]arene as nanostructure compound

an azobenzene bridge was introduced into the lower (or smaller) rim of p-tert-butylcalix[8]arene to form 1,5-singly bridged calix[8]arene derivatives, respectively. bridged calix[8]arene of conformationally rigid wereisolated. the stability of the two structures of bridged calix[8]arenes have been compared.the study of organicstructure to form nanoporous structures is a well known in chemistry ...

متن کامل

ab initio calculations of nmr spectra for h20114c9n4 as a new nanosemiconductor molecule

bcn compounds have been researched theoretically and experimentally widely. in this paper, weintroduce the theoretical prediction of ternary b-c-n compounds. nmr spectroscopy was employedextensively to study these ternary nanostructures. we discuss the utilization of chemical shiftinformation as well as ab initio calculations of nuclear shielding for h20134c9n4 structuredetermination. we calcul...

متن کامل

Density Functional Theory and ab initio Hartree-Fock Calculations of Molecular Structure and Vibrational Spectra of Anilinium Nitrate

The molecular geometry, vibrational frequencies, infrared intensities, Raman scattering activities and several thermodynamic parameters of anilinium nitrate in the ground state have been calculated by both Hartree-Fock (HF) and three density functional theory (DFT) methods (B3LYP, BLYP and B3PW91) using the 6-31G(d) basis set. The results of the optimized molecular structure are presented and c...

متن کامل

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 9  شماره 3

صفحات  228- 237

تاریخ انتشار 2018-05-01

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