Non-covalent Interactions in Selected Transition Metal Complexes
69
2.4 Interacting Quantum Atoms (IQA) Energy
Decomposition Scheme
IQA method [47] divides the total electronic energy E into atomic (E
A
self ) and diatomic
(E
AB
int ) contributions:
E
A
E
A
self +
1
2
A
B A
E
AB
int
Diatomic part covers all interactions between particles of different atoms A and
B: nucleus–nucleus (V
AB
nn ), nucleus–electron (V
AB
ne ) electron–nucleus (V
AB
en ), and
electron–electron (V
AB
ee ):
E
AB
int V
AB
nn + V
AB
en V
AB
ne V
AB
ee V
AB
nn + V
AB
en + V
AB
ne + V
AB
eeC + V
AB
eeX
where V
AB
eeC and V
AB
eeX are Coulomb and exchange contributions of V
AB
ee .
2.5 Computational Details
Zinc complexes with NTA and NTPA were optimized at the B3LYP/6-311++G(d,p)
level of theory in the Gaussian03.D01 software, with the solvent effects (water environment) taken into account by means of the CPCM model with UAKS cavities [50].
Minima were confirmed by frequency calculations. Topological AIM calculations
were performed in the AIMALL package at the same level of theory (B3LYP/6311++G(d,p)) [50]. ETS-NOCV analyses were performed in the Amsterdam density
functional (ADF) package with BP86 functional in DZP basis set for all atoms except
metal, where TZP basis was utilized [50].
Other zinc complexes, with the bipyridyl as ligands, were optimized by means of
X3LYP/ATZP as implemented in ADF2010 package [51]. COSMO model was used
to model a solvent in calculations. Results were confronted with the B97-D/ATZP
and MP2/6-311++G(d,p) calculations to ensure their validity. Wavefunctions for
QTAIM, IQA (later performed in AIMALL), and NCI (NCIPLOT) analyses were
obtained with Gaussian09.B with X3LYP/6-311++G(d,p) [51].
Complexes of nickel were calculated in the geometry taken from the crystal cif
files’ data [52]. They were also reoptimized to confirm they are correct minima in
B97-D3, B3LYP-D3, and M06. ETS-NOCV calculations were performed at BLYPD3/TZP level of theory [52].
Main group metal complexes were also calculated in the geometry taken from the
crystal structures [23]. They were also reoptimized to confirm they are correct minima
in PBE-D3, BP86-D3, M06-2X, wB97XD, and MP2. ETS-NOCV calculations were
performed at BLYP-D3/TZP level of theory [23].
69
2.4 Interacting Quantum Atoms (IQA) Energy
Decomposition Scheme
IQA method [47] divides the total electronic energy E into atomic (E
A
self ) and diatomic
(E
AB
int ) contributions:
E
A
E
A
self +
1
2
A
B A
E
AB
int
Diatomic part covers all interactions between particles of different atoms A and
B: nucleus–nucleus (V
AB
nn ), nucleus–electron (V
AB
ne ) electron–nucleus (V
AB
en ), and
electron–electron (V
AB
ee ):
E
AB
int V
AB
nn + V
AB
en V
AB
ne V
AB
ee V
AB
nn + V
AB
en + V
AB
ne + V
AB
eeC + V
AB
eeX
where V
AB
eeC and V
AB
eeX are Coulomb and exchange contributions of V
AB
ee .
2.5 Computational Details
Zinc complexes with NTA and NTPA were optimized at the B3LYP/6-311++G(d,p)
level of theory in the Gaussian03.D01 software, with the solvent effects (water environment) taken into account by means of the CPCM model with UAKS cavities [50].
Minima were confirmed by frequency calculations. Topological AIM calculations
were performed in the AIMALL package at the same level of theory (B3LYP/6311++G(d,p)) [50]. ETS-NOCV analyses were performed in the Amsterdam density
functional (ADF) package with BP86 functional in DZP basis set for all atoms except
metal, where TZP basis was utilized [50].
Other zinc complexes, with the bipyridyl as ligands, were optimized by means of
X3LYP/ATZP as implemented in ADF2010 package [51]. COSMO model was used
to model a solvent in calculations. Results were confronted with the B97-D/ATZP
and MP2/6-311++G(d,p) calculations to ensure their validity. Wavefunctions for
QTAIM, IQA (later performed in AIMALL), and NCI (NCIPLOT) analyses were
obtained with Gaussian09.B with X3LYP/6-311++G(d,p) [51].
Complexes of nickel were calculated in the geometry taken from the crystal cif
files’ data [52]. They were also reoptimized to confirm they are correct minima in
B97-D3, B3LYP-D3, and M06. ETS-NOCV calculations were performed at BLYPD3/TZP level of theory [52].
Main group metal complexes were also calculated in the geometry taken from the
crystal structures [23]. They were also reoptimized to confirm they are correct minima
in PBE-D3, BP86-D3, M06-2X, wB97XD, and MP2. ETS-NOCV calculations were
performed at BLYP-D3/TZP level of theory [23].