Ab initio determination of substituent constants in a Density Functional Theory formalism : calculation of intrinsic group electronegativity, hardness and softness

Frank De Proft; Wilfried Langenaeker; Paul Geerlings

Ab initio determination of substituent constants in a Density Functional Theory formalism : calculation of intrinsic group electronegativity, hardness and softness

Frank De Proft, Wilfried Langenaeker, Paul Geerlings

Research output: Contribution to journal › Article › peer-review

184 Citations (Scopus)

Original language	English
Journal	Journal of Physical Chemistry
Publication status	Published - 1993

Bibliographical note

J. Phys. Chem., 97, 1826, 1993

Cite this

@article{78cc1cf5900e4dfa8875e13a5431d5e0,

title = "Ab initio determination of substituent constants in a Density Functional Theory formalism : calculation of intrinsic group electronegativity, hardness and softness",

author = "{De Proft}, Frank and Wilfried Langenaeker and Paul Geerlings",

note = "J. Phys. Chem., 97, 1826, 1993",

year = "1993",

language = "English",

journal = "Journal of Physical Chemistry",

issn = "0022-3654",

}

TY - JOUR

T1 - Ab initio determination of substituent constants in a Density Functional Theory formalism : calculation of intrinsic group electronegativity, hardness and softness

AU - De Proft, Frank

AU - Langenaeker, Wilfried

AU - Geerlings, Paul

N1 - J. Phys. Chem., 97, 1826, 1993

PY - 1993

Y1 - 1993

M3 - Article

SN - 0022-3654

JO - Journal of Physical Chemistry

JF - Journal of Physical Chemistry

ER -