DFT and Quantum Chemical Studies for Heterocyclic compounds
- Publication Type
- Original research
- Authors
- Fulltext
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Study of corrosion inhibition is a very active field of research. Several classes of organic
compounds are widely used as corrosion inhibitors for metals in acid environments.
Experimental means are useful to explain the inhibition mechanism but they are often expensive
and time-consuming. Ongoing hardware and software advances have opened the door for powerful
use of theoretical chemistry in corrosion inhibition research. Several quantum chemical methods
and molecular modeling techniques have been performed to correlate the inhibition efficiency of the
inhibitors with their molecular properties.
compounds are widely used as corrosion inhibitors for metals in acid environments.
Experimental means are useful to explain the inhibition mechanism but they are often expensive
and time-consuming. Ongoing hardware and software advances have opened the door for powerful
use of theoretical chemistry in corrosion inhibition research. Several quantum chemical methods
and molecular modeling techniques have been performed to correlate the inhibition efficiency of the
inhibitors with their molecular properties.
Journal
- Title
- Ch 3 and Ch4
- Publisher
- --
- Publisher Country
- Palestine
- Publication Type
- Both (Printed and Online)
- Volume
- --
- Year
- 2013
- Pages
- --