Theoretical study of the C3Cl radical and its cation

Redondo, José R.; Barrientos, Carmen; Largo, Antonio

doi:10.1016/s0009-2614(99)00936-7

Cited by 19 publications

(21 citation statements)

References 33 publications

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“…In the case of sulfur clusters, Lee 19 obtained an excellent agreement between the theoretical predictions at that level with the experimental results. In addition we should mention that a previous theoretical study on C 3 Cl 24 showed that the relative energies obtained with the B3LYP method were very close to those obtained with the CCSD(T) method.…”

Section: Methodssupporting

confidence: 75%

“…Other geometries, such as cyclic structures, branched structures, or species with the chlorine atom in an intermediate position, were also studied but are not presented since they lie much higher in energy. The only exception is C 3 Cl, where a cyclic ground state is shown to be slightly lower in energy (about 3 kcal/mol) than the open‐chain isomer 24. Since this cyclic structure has been described in Ref.…”

Section: Resultsmentioning

confidence: 89%

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Theoretical study of C_nCl, C_nCl⁺, C_nCl⁻ (n=1–7) clusters

Largo

Cimas

Redondo

et al. 2001

Int J of Quantum Chemistry

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A theoretical study of C n Cl, C n Cl + , and C n Cl − (n = 1-7) clusters has been carried out. Predictions for their electronic structures, dipole moments, and vibrational frequencies have been made at the B3LYP/6-311G(d) level. According to our calculations the lowest-lying geometry of all these species (with the only exception of neutral C 3 Cl) is predicted to be either a linear or quasi-linear structure with chlorine located at the end of the carbon chain. C n Cl clusters all have doublet ground states, whereas the anionic clusters, with the only exception of CCl − , all have singlet ground states. For C n Cl + species, n-even clusters have triplet ground states whereas n-odd ones have singlet ground states. An even-odd parity effect (n-even clusters more stable than n-odd ones) is found for both the neutral and anionic species, whereas in the case of the cations the alternation in stability is reversed. The ionization potential (IP) and electron affinity (EA) also exhibit regular variations with the size of the cluster, with n-even clusters having both higher IP and EA than n-odd ones.

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Section: Methodssupporting

confidence: 75%

Section: Resultsmentioning

confidence: 89%

Theoretical study of C_nCl, C_nCl⁺, C_nCl⁻ (n=1–7) clusters

Largo

Cimas

Redondo

et al. 2001

Int J of Quantum Chemistry

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“…24,25 Spectroscopy studies also suggest that C 3 Al has a linear structure 26 whereas C 3 Si should have a rhomboidal ground state. 4 Theoretical studies on C 3 S, 27,28 C 3 Cl, 29 C 3 Al, 30 and C 3 Si [31][32][33] are in agreement with these experimental observations. Predictions for other second-row tricarbides not yet detected by spectroscopic methods have been carried out.…”

Section: Introductionsupporting

confidence: 74%

“…This is not a surprising result, since both experimental and theoretical studies showed that the isovalent species C 3 Cl is bent. 24,25,29 It is observed in Table 1 that for linear tricarbides the general trend is to find shorter X-C distances as ones moves from left to right in the periodic table. One can anticipate that this behavior should be related to the nature of the X-C bonding.…”

Section: Molecular Structure Of C 3 X Compoundsmentioning

confidence: 94%

Small carbides of third-row main group elements: structure and bonding in C3X compounds (X = K–Br)

Villanueva

Rayón

Barrientos

et al. 2012

Phys. Chem. Chem. Phys.

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The molecular structures of third-row main group tricarbides C(3)X (X = K-Br) have been studied by quantum chemical methods. It is found that less electronegative elements (K, Ca, Ga, Ge) favor either fan or rhombic structures (resulting from side interactions with either linear or triangular C(3) units), whereas the more electronegative elements (As, Se, Br) favor linear or three-membered ring structures (resulting from σ-type interactions with either linear or triangular C(3) units). The predicted global minima are of fan type for C(3)K, rhombic for C(3)Ca, C(3)Ga, and C(3)Ge, linear for C(3)As and C(3)Se, and a three-membered ring for C(3)Br. In order to aid in their possible experimental identification the molecular geometries, vibrational frequencies, IR intensities, and dipole moments have been provided. The nature of the interactions has been characterized through an analysis of the electronic charge density. In addition, the relative stability of the different isomers has been also rationalized in terms of an energy decomposition analysis.

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“…The collision-induce dissociation experiments and theoretical studies performed on C n P [3,4] , C n N [6] and C n B [7,8] have shown that the ground states are the carbon linear structures with P, N and B atom lying at terminal respectively. Except for anions, the neutral and cation heteroatom-doped carbon clusters have been the subjects of numerous studies as well [9 21] , especially the second-rowatom-doped carbon clusters, NaC 3 [9] , MgC n [10] , AlC n [11] , AlC n / AlC n + /AlC n [12] , C n Si + [13,14] , C n P + [15,16] , C n S [17] , C n S + [18] , C n X/C n X + /C n X (n = 1 10; X = Na, Mg, Al, Si, P, S and Cl) [19] , C n Cl/C n Cl + /C n Cl [20] and C 3 Cl [21] . All these species exhibit parity effects in their stability, on the other hand, they are linear structures with the heteroatom lying at the end, which provide a means to stabilize the carbon chain.…”

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confidence: 99%

Formation, structure and properties of GeCn± and Ge2Cn± binary clusters

CAO¹

2005

Chinese Sci Bull

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The binary cluster ions Ge 2 C n + /Ge 2 C n and GeC n + have been produced by laser ablation. The parity effect is present in the negative ions Ge 2 C n , though it is not very prominent. While the experiments tell that the parity effect is totally not shown in the positive ions Ge 2 C n + . An extensive theoretical investigation on GeC n /GeC n + /GeC n (n = 1 10) and Ge 2 C n /Ge 2 C n + /Ge 2 C n (n = 1 9) has been carried out by density functional theory at B3LPY level. The calculation shows that the low-lying states of GeC n /GeC n + /GeC n (n = 1 10) and Ge 2 C n /Ge 2 C n + /Ge 2 C n (n = 1 9) are linear structure with germanium atoms locating at terminals respectively. The electronic distributions, ionization potential (IP ad ), electron affinity (EA) and increasing bonding energy reveal that the parity effect of neutral species is much stronger than that of ions, which is attributed to the valence -electrons. It is explained that the differences between experiments and calculations are due to the kinetic factor in the formation of Ge 2 C n .Carbon clusters doped with heteroatoms have attracted much attention [1 5] , and the special interests come from their role not only in revealing the formation mechanism, but also in guiding the synthesis and application of clusters. The collision-induce dissociation experiments and theoretical studies performed on C n P [3,4] , C n N [6] and C n B [7,8] have shown that the ground states are the carbon linear structures with P, N and B atom lying at terminal respectively. Except for anions, the neutral and cation heteroatom-doped carbon clusters have been the subjects of numerous studies as well [9 21] , especially the second-rowatom-doped carbon clusters, NaC 3[9]

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Theoretical study of the C3Cl radical and its cation

Cited by 19 publications

References 33 publications

Theoretical study of C_nCl, C_nCl⁺, C_nCl⁻ (n=1–7) clusters

Theoretical study of C_nCl, C_nCl⁺, C_nCl⁻ (n=1–7) clusters

Small carbides of third-row main group elements: structure and bonding in C3X compounds (X = K–Br)

Formation, structure and properties of GeCn± and Ge2Cn± binary clusters

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Theoretical study of the C3Cl radical and its cation

Cited by 19 publications

References 33 publications

Theoretical study of CnCl, CnCl+, CnCl− (n=1–7) clusters

Theoretical study of CnCl, CnCl+, CnCl− (n=1–7) clusters

Small carbides of third-row main group elements: structure and bonding in C3X compounds (X = K–Br)

Formation, structure and properties of GeCn± and Ge2Cn± binary clusters

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Theoretical study of C_nCl, C_nCl⁺, C_nCl⁻ (n=1–7) clusters

Theoretical study of C_nCl, C_nCl⁺, C_nCl⁻ (n=1–7) clusters