Computational Chemistry and Molecular Modeling: Principles by K. I. Ramachandran, Gopakumar Deepa, Krishnan Namboori

By K. I. Ramachandran, Gopakumar Deepa, Krishnan Namboori

The distance among introductory point textbooks and hugely really expert monographs is crammed via this contemporary textbook. It offers in a single accomplished quantity the in-depth theoretical historical past for molecular modeling and unique descriptions of the purposes in chemistry and similar fields like drug layout, molecular sciences, biomedical, polymer and fabrics engineering. specified chapters on simple arithmetic and using respective software program instruments are incorporated. a number of numerical examples, routines and explanatory illustrations in addition to a website with program instruments (http://www.amrita.edu/cen/ccmm) help the scholars and lecturers.

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Extra resources for Computational Chemistry and Molecular Modeling: Principles and Applications

Example text

In methane, rotation by 90◦ followed by the reflection in a perpendicular plane restores the structure as is shown in Fig. 15. 4 Consequences for Chirality A chiral molecule is one which cannot be superimposed on its mirror image. A generalization for chirality can be deduced from the symmetry elements of a molecule. A chiral molecule should not possess an Sn axis. It should also not possess any reflection plane. , rotation by 360/1 = 360◦ followed by a reflection. Similarly, chiral molecules should not possess a center of inversion.

A generalization for chirality can be deduced from the symmetry elements of a molecule. A chiral molecule should not possess an Sn axis. It should also not possess any reflection plane. , rotation by 360/1 = 360◦ followed by a reflection. Similarly, chiral molecules should not possess a center of inversion. In fact, an inversion is the same as S2 improper rotation. 5 Point Groups 27 Fig. 5 Point Groups The symmetry of a molecule can be completely specified by listing all the symmetry elements (E, Cn , σ , i and Sn ) it possesses.

Reflection in a plane always results in a change of sign of the coordinates perpendicular to this plane. Coordinates parallel to this plane are unchanged. Thus, σxy changes (x, y, z) to (x, y, −z), σyz changes (x, y, z) into (−x, y, z), and σxz changes (x, y, z) to(x, −y, z). If the plane is normal to the principal axis of symmetry, then the plane of symmetry is horizontal (σh ). It is σv if it contains the principal rotation axis and is a vertical plane. It is considered as σd if is a dihedral plane (containing the principal axis and bisecting a pair of C2 axes).

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