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Department of Chemistry Maubin University
Department of Chemistry Maubin University
DEPARTMENT OF CHEMISTRY
28. 9.17
MAUBIN UNIVERSITY
DEPARTMENT OF CHEMISTRY
Date of seminar : 28. 9. 2017
Main Title : Study and Computing on the bioactive
molecule [p-Methyl Phenol] through
Computer Simulation
Candidates : 4-Chem- 41 to 50
Supervisor : Dr. Aung Kyaw Swar (Lecturer)
Department of Chemistry
Maubin University
Computational chemistry is a set of techniques for investigating chemical
problems on a computer. This method commonly investigated the molecular
geometry, energy of molecules and transition states, chemical reactivity, UV, IR and
NMR spectra.
This project calculated the bond length, bond angles by ab initio calculations
by using ChemDraw2015 software, and molecular geometry and UV/Visible spectrum
by using Hartree-Fock Molecular Orbital theory by using GuessView software. By using
these programs we can successfully understand the structure of paramethyl phenol
and how to calculate the chemical problem by using software.
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Computer Simulation with Paramethyl Phenol
(i) (ii)
(iii)
(iv)
Figure 1. 2D and 3D structures of p-methyl phenol (i) wire frame (ii) ball and sticks (iii) sticks (iv)
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space filling
3D structure of paramethyl phenol with atom dots, atom symbols, serial number and view axis
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Calculation of bond length
Bond length is the measurable distance between the centers of two
covalently atoms bonded together. Bond lengths are measured in the
solid phase by means of X-ray diffraction, or approximated in the gas
phase by microwave spectroscopy.
Atoms Actual ( A ) Optimal ( A )
No.
1 C(8)-H(16) 1.113 1.113
2 C(8)-H(15) 1.113 1.113
3 C(8)-H(14) 1.113 1.113
4 O(7)-H(13) 0.972 0.972
5 C(6)-H(12) 1.1 1.1
6 C(5)-H(11) 1.1 1.1
7 C(3)-H(10) 1.1 1.1
8 C(2)-H(9) 1.1 1.1
9 C(1)-C(6) 1.395 1.42
10 C(5)-C(6) 1.395 1.42
11 C(4)-C(5) 1.395 1.42
12 C(3)-C(4) 1.395 1.42
13 C(2)-C(3) 1.395 1.42
14 C(1)-C(2) 1.395 1.42
15 C(4)-C(8) 1.497 1.497
16 C(1)-O(7) 1.355 1.355
Calculation of bond angle
A bond angle is the angle formed between three atoms across at least
two bonds. In this paper bond angle were calculated by GaussView 3.0
program
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Study of the Molecular Orbitals in Paramethylphenol
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Computer generated
electrostatic potential map of
paramethyl phenol. The
surface encompassing
molecule shows the extent of
electron charge density (i)
calculation on GuessView
software (ii) electron density
surface with “mesh” (iii)
electron density surface with
solid (iv) 50 % z-clip
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Predict the UV/ Visible spectrum of paramethyl phenol by Using
Gaussian and Gauss View
The molecular spectroscopy is the study of the interaction of
electromagnetic waves and matter.
------------ Gaussian Interface ------------
Model: Paramethylphenol.c3d
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Computational theoretical chemistry is primarily concerned with the
numerical computation of molecular electronic structures and
molecular interactions and noncomputational quantum chemistry deals
with the formulation of analytical expressions for the properties of
molecules and their reactions. This project calculated the bond length,
bond angle, and molecular geometry and UV/Visible spectrum of the
paramethyl phenol by using the ChemDraw software correlated with
GuessView. By using these programs we can successfully understand the
structure of paramethyl phenol and how to calculate the chemical
problem by using software.
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