@article { ISI:000273349000001,
	title = {Bond length variations: electron number profiles and transferable atomic sizes},
	journal = {Journal of Molecular Structure},
	volume = {936},
	number = {1-3},
	year = {2009},
	month = {NOV},
	pages = {1-8},
	publisher = {ELSEVIER SCIENCE BV},
	address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS},
	abstract = {<p>A profile of the number of electrons with distance along the M-X bond in gas-phase diatomic molecules has been obtained from electron density plots calculated using DFT B3LYP 6-311G** method for some representative molecules. This {\textquoteleft}{\textquoteleft}number profile{\textquoteright}{\textquoteright} is compared with that expected from the partitioning of the 1D bond-distance into atom-specific transferable {\textquoteleft}{\textquoteleft}hub{\textquoteright}{\textquoteright} or core atomic sizes of the M and X atoms and another {\textquoteleft}{\textquoteleft}axle{\textquoteright}{\textquoteright} size which is associated with a pair of (bonding) electrons. The {\textquoteleft}{\textquoteleft}hub{\textquoteright}{\textquoteright} size is proportional to a core atom-specific size, r(nZ)(c) with r(nZ)(c)(M) \&gt;= r(nZ)(c)(X). For {\textquoteleft}{\textquoteleft}single bonds{\textquoteright}{\textquoteright}, the {\textquoteleft}{\textquoteleft}hub{\textquoteright}{\textquoteright} size for M atom is C(M)r(nZ)(c)(M) and for X atom is C(X)r(nZ)(c)(X). The {\textquoteleft}{\textquoteleft}axle{\textquoteright}{\textquoteright} size, DMX, is usually the ordinary (similar to 4a(H)/3 where a(H) is the Bohr radius of the hydrogen atom) or elongated (similar to 2a(H)) bond length of the hydrogen molecule. The {\textquoteleft}{\textquoteleft}hub{\textquoteright}{\textquoteright} and {\textquoteleft}{\textquoteleft}axle{\textquoteright}{\textquoteright} sizes could be characterized {\textquoteleft}{\textquoteleft}charge-transfer{\textquoteright}{\textquoteright} (C(M) = pi(2/3) = 2.144; C(X) = pi(4/3)/2 = 2.300 and D(MX) = 4a(H)/3) or {\textquoteleft}{\textquoteleft}neutral{\textquoteright}{\textquoteright} (CM or C(X) = 1, 2, ... and D(MX) = 2a(H)). We use a new {\textquoteleft}{\textquoteleft}static{\textquoteright}{\textquoteright} or {\textquoteleft}{\textquoteleft}peripatetic{\textquoteright}{\textquoteright} classification for the core sizes which is derived from a new condition for metallization in elements based on atomic size. The charge-transfer distance, d(MX)(+/-), is usually found for {\textquoteleft}{\textquoteleft}static{\textquoteright}{\textquoteright} conditions while the {\textquoteleft}{\textquoteleft}neutral{\textquoteright}{\textquoteright} description is usually found when X = F or for {\textquoteleft}{\textquoteleft}peripatetic{\textquoteright}{\textquoteright} conditions. Such a partitioning is seen to agree with that from the plot of the total number of electrons, N(el), vs r along a bond axis. The Nel vs r plots from each atom are described by a simple hydrogen-atom-like function which differ away ({\textquoteright}{\textquoteright}out{\textquoteright}{\textquoteright}) or towards ({\textquoteright}{\textquoteright}in{\textquoteright}{\textquoteright}) the M-X bond. Thus N(in,out)(M, X) = (Z(M,X) +/- 1) exp (-r/B(in,out)) where the minus sign is associated with M and plus sign with X and Bin, out being related inversely to the Slater orbital exponent. (C) 2009 Elsevier B.V. All rights reserved.</p>},
	keywords = {B3LYP, Bond length, Bond-stretch isomer, DFT, Diatomic molecule},
	issn = {0022-2860},
	doi = {10.1016/j.molstruc.2009.07.007},
	author = {Ganguly, Parthasarathy and Kulkarni, Bhakti S. and Pal, Sourav}
}
@article { ISI:000326296800033,
	title = {Role of substituents on the reactivity and electron density profile of diimine ligands: a density functional theory based study},
	journal = {Journal of Chemical Sciences},
	volume = {125},
	number = {5},
	year = {2013},
	month = {SEP},
	pages = {1247-1258},
	publisher = {INDIAN ACAD SCIENCES},
	address = {C V RAMAN AVENUE, SADASHIVANAGAR, P B \#8005, BANGALORE 560 080, INDIA},
	abstract = {<p>In this paper, we study the reactivity of diimines like 2, 2({\textquoteright})-bipyridine, 1, l0-phenanthroline and 1, 2, 4-triazines using density-based reactivity descriptors. We discuss the enhancement or diminution in the reactivity of these ligands as a function of two substituent groups, namely methyl (-CH3) group and phenyl (-C6H5) group. The global reactivity descriptors explain the global affinity and philicity of these ligands, whereas the local softness depicts the particular site selectivity. The inter-molecular reactivity trends for the same systems are analysed through the philicity and group philicity indices. The sigma-donor character of these ligands is quantified with the help of electron density profile. In addition, the possible strength of interaction of these ligands with metal ions is supported with actual reaction energies of Ru-L complexes.</p>},
	keywords = {2, 2 {\textquoteleft}-bipyridine, DFT, diimine, Reactivity descriptors, Ru-ligand interaction, substituent effects},
	issn = {0974-3626},
	doi = {10.1007/s12039-013-0469-8},
	author = {Kulkarni, Bhakti S. and Mishra, Deepti and Pal, Sourav}
}
