1. DEPARTMENT OF CHEMISTRY NORTH EASTERN HILL UNIVERSITY SHILLONG
A CONSIDERATION OF MATHEMATICAL PROCEDURES and the MOLECULAR STRUCTURAL CRITERIA WHILE AVERAGING FOR FLUCTUATIONS
OP Book of Abstracts Page-36
UGC-SAP Seminar on
EMERGING TRENDS IN CHEMICAL SCIENCES-2015
November 05-06, 2015
Organized by
Department of Chemistry, Gauhati University
Guwahati
S. ARAVAMUDHAN
DEPARTMENT OF CHEMISTRY
NORTH EASTERN HILL UNIVERSITY
SHILLONG
:01:38
Dr. S. Aravamudhan

2. Intermolecular distances
Total energy ET
STATIC SYSTEM CONSIDERED
LARGE
compared to molecular sizes
2 molecules A and B A B
No interaction
ET = EA + EB
SMALL
comparable to molecular sizes
When the molecules are in a strong external magnetic field then the same electronic structure, will have additional electron circulations resulting in secondary magnetic fields. Interactions arising due to these secondary fields can be effective even at much larger distances than at which electrostatic interactions are accountable.
WEAK INERTMOLECULAR
interaction
SHORT
Smaller than molecular sizes
STRONG ELECTROSTATIC
interaction
ET ≠ EA + EB
Repulsive or bonding attractive
:01:38
Dr. S. Aravamudhan

3. Intermolecular distance
DYNAMIC STSTEM; MOLEULES IN MOTION/ RANDOM FLUCTUATIONS A B
Intermolecular distance t
The intermolecular distances during the swing might go through large/small/short distance ranges at a single instance.
What is the time dependent functional form that is appropriate to describe the variation of oscillatory nature, triangular or sinusoidal?
The two points above have independent aspects to consider while the averaging over the time dependence is carried through.
:01:38
Dr. S. Aravamudhan

4. Intermolecular distance
Each one of the 8 structures will have equal weightage-equal dwell time for each
For structures near the center the weightage would be more-unequal dwell time for each
triangular
Molecular structure might vary with distance
large
small
short
sinusoidal
Intermolecular distance 1 2 3 4 5 6 7 8
Causes for structural variations,
time scales for viability for changing structures,
electrostatic and magnetic interactions,
handling assignment of weight factors.
:01:38
Dr. S. Aravamudhan

5. When the molecules are in a strong external magnetic field then the same electronic structure, will have additional electron circulations resulting in secondary magnetic fields. Interactions arising due to these secondary fields can be effective even at much larger distances than at which electrostatic interactions are accountable.
:01:38
Dr. S. Aravamudhan

6. Journal of Materials Science and Engineering A 5 (5-6) (2015) 181-196
QM Chemical Shift Calculations to Infer on the Long-Range Aromatic Ring Current-Induced Field Contributions
Journal of Materials Science and Engineering A 5 (5-6) (2015)
doi: / /
:01:38
Dr. S. Aravamudhan

7. :01:38
Dr. S. Aravamudhan

8. Let the amplitudes of oscillation be from 20 through 40 to 60
Mol. ‘Y-axis’
Y-direction 40
Mol.Z-Axis
Mol. Y-axis
Lab-Z-axis
X-direction 40
:01:39
Dr. S. Aravamudhan

9. :01:39
Dr. S. Aravamudhan

10. :01:39
Dr. S. Aravamudhan

11. :01:39
Dr. S. Aravamudhan

12. :01:39
Dr. S. Aravamudhan

13. :01:39
Dr. S. Aravamudhan

14. THANK YOU
:01:39
Dr. S. Aravamudhan