Diborane, 45, 46, 330, 331
Dihydrogen, 427, 428, 429, 462, 465
Dihydrogen bond, 427, 428, 465
Discrete chemical topology, 6
E
Ehrenfest force, 33, 133, 135, 136, 138, 142,
146, 148
Electronic quantum exchange, 437
Electronic stress tensor, 135
Electron Localization-Delocalization Matrix
(LDM), 54, 55, 59–84
Electron Localization Function (ELF), 2, 12,
33, 132, 228, 232, 261, 323, 463, 494, 519,
533, 555
Electrostatic interactions, 513, 569
Electrostatic potential, 13, 33, 38, 39, 71, 76,
133, 230, 234, 261, 403–405, 409, 412,
418, 426, 429, 450, 494, 510, 512, 513
Energy decomposition, 9, 436, 444, 450
Ethane, 61, 62, 66, 67, 105, 119, 189, 218, 219,
221, 222, 415, 448, 499, 503, 504, 506,
507, 514
Ethene, Ethylene, 140, 142, 143, 180, 182,
185, 218, 330, 331, 342, 375, 382
F
Ferromagnetic, 369, 370, 373, 375, 378, 382,
384, 385, 388, 390
Fluorine bond, 450
Fluorobenzene, 401
Fukui function, 228–238, 261
Fuzzy graph, 54
G
Gauge invariance, 159, 161
Glycolic acid, 270, 271, 272, 278–284
Gomes flow, 167–169
Gradient field analysis, 232
Graph theory, 6, 7, 8, 17, 31, 55, 65, 71, 84,
243
H
Halogen bonds, 404–406, 409, 412, 415, 435,
436, 440–442, 445, 446, 448, 450,
452–454, 464, 465, 477, 478, 480, 481,
483, 494, 510, 513, 522
Harmonic Oscillator Model of Aromaticity
(HOMA), 71, 73, 105, 311
Heisenberg Hamiltonian, 363, 374, 375, 392
HF Complex, 407, 422–425
Hirsch’s rule, 328, 329
H 2 O Complex, 401, 402, 404
σ-Hole, 404–407, 412–418, 422, 428, 450
Homoaromaticity, 105, 108, 109, 113
Homogeneous potential, 91–93, 95, 98
Homotropylium, 105, 108, 109, 112, 113, 115,
116, 123, 124
Hubbard Hamiltonian, 362, 363, 375, 376, 378,
380, 385, 388, 392
Hückel Hamiltonian, 17, 354, 362–364, 371,
377
Hückel-Lewis methods, 338, 342, 343, 345,
349
Huckel rule, 330, 332
HuLiS program, 354
Hydrate, H 2 O complex, 402, 404, 468, 473
Hydrogen bond, 104, 259, 401, 402, 403, 415,
417, 418, 422–428, 462, 465, 494, 495,
499, 500, 504, 505, 507, 508, 509,
513–516, 522, 561
Hyperconjugation, 105
Hypervalence, hypervalency, 410
I
Interacting Quantum Atoms (IQA), 33, 135,
147, 435, 439, 453
K
Kekule structure, 297–307, 313, 352, 353
L
Laplacian of the electron density, 11, 35, 36,
103, 143, 261, 399, 402, 406, 409, 410,
429, 430, 468, 574
Lewis acid, 233, 399, 404, 406, 409, 412, 413,
416, 425–429, 461–463, 467, 473, 483
Lewis base, 412, 413, 428, 429, 461, 463, 483
Lithium iodide (LiH), 208, 427
M
Magnetic coupling, 374–376, 378, 393
Magnetic field, 155–157, 162, 164, 165, 167,
178, 180, 188, 190, 192, 193, 196–198,
200, 201, 205, 207, 212, 214, 218, 219,
222, 305, 329
Magnetic response, 152, 153, 155, 163, 164,
192, 197, 200
Mesomery, 3, 354
Metal driven interaction, 516
Methane, 61, 62, 105, 188, 189, 415, 499, 503,
504, 506, 514
1,6-Methano[10]annulene, 112–115, 123
Methylene, 108, 110, 112, 120, 362,
390, 392
Möbius ribbon, Möbius strip, 356
584
Index
Dihydrogen, 427, 428, 429, 462, 465
Dihydrogen bond, 427, 428, 465
Discrete chemical topology, 6
E
Ehrenfest force, 33, 133, 135, 136, 138, 142,
146, 148
Electronic quantum exchange, 437
Electronic stress tensor, 135
Electron Localization-Delocalization Matrix
(LDM), 54, 55, 59–84
Electron Localization Function (ELF), 2, 12,
33, 132, 228, 232, 261, 323, 463, 494, 519,
533, 555
Electrostatic interactions, 513, 569
Electrostatic potential, 13, 33, 38, 39, 71, 76,
133, 230, 234, 261, 403–405, 409, 412,
418, 426, 429, 450, 494, 510, 512, 513
Energy decomposition, 9, 436, 444, 450
Ethane, 61, 62, 66, 67, 105, 119, 189, 218, 219,
221, 222, 415, 448, 499, 503, 504, 506,
507, 514
Ethene, Ethylene, 140, 142, 143, 180, 182,
185, 218, 330, 331, 342, 375, 382
F
Ferromagnetic, 369, 370, 373, 375, 378, 382,
384, 385, 388, 390
Fluorine bond, 450
Fluorobenzene, 401
Fukui function, 228–238, 261
Fuzzy graph, 54
G
Gauge invariance, 159, 161
Glycolic acid, 270, 271, 272, 278–284
Gomes flow, 167–169
Gradient field analysis, 232
Graph theory, 6, 7, 8, 17, 31, 55, 65, 71, 84,
243
H
Halogen bonds, 404–406, 409, 412, 415, 435,
436, 440–442, 445, 446, 448, 450,
452–454, 464, 465, 477, 478, 480, 481,
483, 494, 510, 513, 522
Harmonic Oscillator Model of Aromaticity
(HOMA), 71, 73, 105, 311
Heisenberg Hamiltonian, 363, 374, 375, 392
HF Complex, 407, 422–425
Hirsch’s rule, 328, 329
H 2 O Complex, 401, 402, 404
σ-Hole, 404–407, 412–418, 422, 428, 450
Homoaromaticity, 105, 108, 109, 113
Homogeneous potential, 91–93, 95, 98
Homotropylium, 105, 108, 109, 112, 113, 115,
116, 123, 124
Hubbard Hamiltonian, 362, 363, 375, 376, 378,
380, 385, 388, 392
Hückel Hamiltonian, 17, 354, 362–364, 371,
377
Hückel-Lewis methods, 338, 342, 343, 345,
349
Huckel rule, 330, 332
HuLiS program, 354
Hydrate, H 2 O complex, 402, 404, 468, 473
Hydrogen bond, 104, 259, 401, 402, 403, 415,
417, 418, 422–428, 462, 465, 494, 495,
499, 500, 504, 505, 507, 508, 509,
513–516, 522, 561
Hyperconjugation, 105
Hypervalence, hypervalency, 410
I
Interacting Quantum Atoms (IQA), 33, 135,
147, 435, 439, 453
K
Kekule structure, 297–307, 313, 352, 353
L
Laplacian of the electron density, 11, 35, 36,
103, 143, 261, 399, 402, 406, 409, 410,
429, 430, 468, 574
Lewis acid, 233, 399, 404, 406, 409, 412, 413,
416, 425–429, 461–463, 467, 473, 483
Lewis base, 412, 413, 428, 429, 461, 463, 483
Lithium iodide (LiH), 208, 427
M
Magnetic coupling, 374–376, 378, 393
Magnetic field, 155–157, 162, 164, 165, 167,
178, 180, 188, 190, 192, 193, 196–198,
200, 201, 205, 207, 212, 214, 218, 219,
222, 305, 329
Magnetic response, 152, 153, 155, 163, 164,
192, 197, 200
Mesomery, 3, 354
Metal driven interaction, 516
Methane, 61, 62, 105, 188, 189, 415, 499, 503,
504, 506, 514
1,6-Methano[10]annulene, 112–115, 123
Methylene, 108, 110, 112, 120, 362,
390, 392
Möbius ribbon, Möbius strip, 356
584
Index