IndexesDownload |

Entries from:

**PAC, 1999, 71, 1919. Glossary of terms used in theoretical organic chemistry**, doi:10.1351/pac199971101919

agostic interaction

alternancy symmetry

angular overlap model (AOM)

antiaromaticity (antithetical to aromaticity)

antibonding molecular orbital

antisymmetry principle

apicophilicity

aromaticity

atom-atom polarizability

atom-bond polarizability

atomic charge

atomic units

aufbau principle

back donation

basis function

basis set

Bent's rule

binding energy

bond energy in theoretical chemistry

bond length

bond orbital

bond order

bond-dissociation energy (BDE) in theoretical chemistry

bonding molecular orbital

Born–Oppenheimer (BO) approximation

chemical bond

closed shell molecular systems

concerted reaction

conservation of orbital symmetry

Coulomb repulsion

coupled cluster (CC) method

crystal field

curve-crossing model

dative bond

degenerate orbitals

delocalization energy (DE)

delocalization in theoretical organic chemistry

dynamic reaction path (DRP)

electron density function

electron-counting rules

electron-deficient compounds

electronic chemical potential

electronic stability

electronic state

energy gradient

energy hypersurface (synonymous with potential energy surface, PES)

equalization of electronegativity, principle of

equilibrium geometry

exchange repulsion

extended Hückel MO method (EHMO)

harmonic approximation

homodesmotic reaction

Hückel molecular orbital (HMO) theory

hybrid orbital

hydrogen bond in theoretical organic chemistry

hypercoordination

hyperfine coupling

hyperpolarizability (of

hypervalency

individual gauge for localized orbitals (IGLO)

instability of Hartree–Fock solution

intrinsic reaction coordinate

ionic bond

isoconjugate systems

isogyric reaction

isostructural reaction

Koopmans' theorem

least motion, principle of

Lewis octet rule

localized molecular orbitals (LMO)

low-spin state

maximum hardness, principle of

molecular graph

molecular graph theory

molecular Rydberg state

Monte Carlo (MC), method of

Morse potential

Mulliken population analysis (MPA)

natural atomic orbital (NAO)

natural bond orbital (NBO)

natural hybrid orbital (NHO)

natural orbital

natural population analysis (NPA)

negative hyper-conjugation

nodal plane

non-Kekulé molecules

nonbonding molecular orbital

nonclassical structure

normalization

open-shell systems

Pariser–Parr–Pople (PPP) method

Pauli exclusion principle

perturbation theory

pre-reactive complexes

relative hardness

relativistic effects

resonance hybrid

ribbon delocalisation

Rydberg state

scaling factor

secular equation

semi-empirical quantum mechanical methods

Slater determinant

solvation energy

spin contamination

spin crossover

spin polarization

spin projection

stereochemical non-rigidity

strain energy

structural stability

sudden polarization

supramolecular chemistry

zero differential overlap (ZDO) approximation