Molecular graph, 4, 6–8, 15, 16, 46, 54, 55, 59,
60, 65, 67, 373, 382, 401, 402, 406–408,
410, 413, 415, 416, 422, 423, 425, 428,
429, 463, 466, 469, 480, 494
N
Natural Bond Orbital (NBO), 42, 399, 404, 463
Natural Resonance Theory (NRT), 348–353
Nitrite, 530, 531, 533, 548
Nitrous acid, 533, 534, 547
NH 3 Complex, 450, 452, 472
Non-Coulombic systems, 89–91, 95, 97, 98
Non-Covalent Interaction (NCI), 18, 462–465,
469, 474, 483, 491, 494, 495, 497–499,
502, 503, 505–507, 509, 510, 520, 521
Non-planar aromatic frameworks, 107
Non-question concept, 23, 47
Nucleus-Independent Chemical Shift (NICS),
105, 311
O
Orientation predictor, 227, 238
Ovchinnikov’s rule, 374
P
Para-Delocalization Index (PDI), 71, 73, 74,
105, 322
Pentaprismane, 200, 201, 204–207, 219
Perylene, 17, 297, 307–313
Phenanthrene, 45, 71, 72, 75, 304
Phenol (dimer), 500, 501
Pnictogen bond, 513
Polycyclic Aromatic Hydrocabron (PAH), 106,
123, 297, 323, 392
Polyphenyl, 367
Polyradical, 362, 373
Potential energy profile, 530
Promolecule, 9
Protocovalent bond, 531, 533, 535, 538–541,
546, 549
Pyrrole, 196, 197
Q
Quantitative Structure-Activity Relationship
(QSAR), 6, 67, 75
Quantitative Structure-Property Relationship
(QSPR), 67, 75
Quantum chemical topology, 23, 24, 48, 131,
132, 146, 257, 261, 286, 530, 555
Quantum Chemical Topology Force Field
(QCTFF), 38
Quantum Theory of Atoms in Molecules
(QTAIM), 14, 23, 54, 55, 84, 90, 119, 132,
228, 399, 400, 461, 463, 494, 555
Quantum Theory of Proper Open Subsystems
(QTPOS), 89, 90, 98
R
Radical, 119, 342, 347–350, 355, 362, 368,
369, 383, 385, 392, 393
Reaction path(way), 257, 262–264, 270, 530
Relativistic effects, 18, 517, 553, 554, 556
Ring current, 71, 213, 214, 217, 219, 222, 305,
323
Ring-In-Molecule (RIM), 70, 73
S
Scalar field, 125, 133, 135, 138, 146, 232,
260–262, 494
Silver oxides, 264
Source function, 101, 103, 116, 124, 125, 132
Spherical aromaticity, 328, 332
Spin delocalization, 362, 363, 384, 386, 390,
393
Spin density, 101, 118–120, 122–125, 362,
365, 368–370, 383, 384, 386
Spin multiplicity, 362, 373, 375, 377, 382, 384,
392
Spin-orbit coupling, 553, 555, 570, 577
Spin polarization, 116, 117, 124, 222, 362,
382–386, 388, 390, 393, 563
Stagnation graph, 165, 169, 180–183,
187–194, 196–198, 201, 204, 208, 209,
215, 222
Synapticity, 5
T
Ternary complexes, 477, 478–483
Topological atom, 23, 25, 28, 30, 31, 34, 37,
38, 41, 42, 48, 91, 95, 97, 98, 103, 558, 562
Topological manifold, 5
Topological resonance energy, 7, 356, 359
Torquoselectivity, 492, 520, 522
U
Universal molecule model, 243, 244, 251, 252,
254
Uranyl, 553, 555, 572, 575
V
Valence bond method, 18, 23
Index
585
60, 65, 67, 373, 382, 401, 402, 406–408,
410, 413, 415, 416, 422, 423, 425, 428,
429, 463, 466, 469, 480, 494
N
Natural Bond Orbital (NBO), 42, 399, 404, 463
Natural Resonance Theory (NRT), 348–353
Nitrite, 530, 531, 533, 548
Nitrous acid, 533, 534, 547
NH 3 Complex, 450, 452, 472
Non-Coulombic systems, 89–91, 95, 97, 98
Non-Covalent Interaction (NCI), 18, 462–465,
469, 474, 483, 491, 494, 495, 497–499,
502, 503, 505–507, 509, 510, 520, 521
Non-planar aromatic frameworks, 107
Non-question concept, 23, 47
Nucleus-Independent Chemical Shift (NICS),
105, 311
O
Orientation predictor, 227, 238
Ovchinnikov’s rule, 374
P
Para-Delocalization Index (PDI), 71, 73, 74,
105, 322
Pentaprismane, 200, 201, 204–207, 219
Perylene, 17, 297, 307–313
Phenanthrene, 45, 71, 72, 75, 304
Phenol (dimer), 500, 501
Pnictogen bond, 513
Polycyclic Aromatic Hydrocabron (PAH), 106,
123, 297, 323, 392
Polyphenyl, 367
Polyradical, 362, 373
Potential energy profile, 530
Promolecule, 9
Protocovalent bond, 531, 533, 535, 538–541,
546, 549
Pyrrole, 196, 197
Q
Quantitative Structure-Activity Relationship
(QSAR), 6, 67, 75
Quantitative Structure-Property Relationship
(QSPR), 67, 75
Quantum chemical topology, 23, 24, 48, 131,
132, 146, 257, 261, 286, 530, 555
Quantum Chemical Topology Force Field
(QCTFF), 38
Quantum Theory of Atoms in Molecules
(QTAIM), 14, 23, 54, 55, 84, 90, 119, 132,
228, 399, 400, 461, 463, 494, 555
Quantum Theory of Proper Open Subsystems
(QTPOS), 89, 90, 98
R
Radical, 119, 342, 347–350, 355, 362, 368,
369, 383, 385, 392, 393
Reaction path(way), 257, 262–264, 270, 530
Relativistic effects, 18, 517, 553, 554, 556
Ring current, 71, 213, 214, 217, 219, 222, 305,
323
Ring-In-Molecule (RIM), 70, 73
S
Scalar field, 125, 133, 135, 138, 146, 232,
260–262, 494
Silver oxides, 264
Source function, 101, 103, 116, 124, 125, 132
Spherical aromaticity, 328, 332
Spin delocalization, 362, 363, 384, 386, 390,
393
Spin density, 101, 118–120, 122–125, 362,
365, 368–370, 383, 384, 386
Spin multiplicity, 362, 373, 375, 377, 382, 384,
392
Spin-orbit coupling, 553, 555, 570, 577
Spin polarization, 116, 117, 124, 222, 362,
382–386, 388, 390, 393, 563
Stagnation graph, 165, 169, 180–183,
187–194, 196–198, 201, 204, 208, 209,
215, 222
Synapticity, 5
T
Ternary complexes, 477, 478–483
Topological atom, 23, 25, 28, 30, 31, 34, 37,
38, 41, 42, 48, 91, 95, 97, 98, 103, 558, 562
Topological manifold, 5
Topological resonance energy, 7, 356, 359
Torquoselectivity, 492, 520, 522
U
Universal molecule model, 243, 244, 251, 252,
254
Uranyl, 553, 555, 572, 575
V
Valence bond method, 18, 23
Index
585